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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:11:39 UTC

Update Date

2023-02-21 17:25:06 UTC

HMDB ID

HMDB0036128

Secondary Accession Numbers

HMDB36128

Metabolite Identification

Common Name

(-)-trans-Pinocarveol

Description

(-)-trans-Pinocarveol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (-)-trans-Pinocarveol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

COMPND    HMDB0036128
HETATM    1  C1  UNL     1      -2.162   1.508   0.649  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.305   0.617   0.251  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.588  -0.819   0.395  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.634  -1.226  -0.464  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.395  -1.672   0.024  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.642  -0.897  -0.704  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.106   0.180  -1.622  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.029   1.050  -0.355  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.147   0.251   0.165  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.433   0.773  -0.418  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.165  -0.015   1.630  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.019   2.587   0.574  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.105   1.151   1.097  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.915  -1.021   1.426  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.359  -1.666   0.048  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.068  -1.996   1.003  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.705  -2.590  -0.473  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.449  -1.471  -1.189  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.862  -0.027  -2.095  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.893   0.600  -2.244  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.126   2.112  -0.512  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.850   0.111  -1.206  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.292   1.771  -0.909  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.229   0.836   0.368  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.633  -1.003   1.860  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.181   0.116   2.119  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.866   0.738   2.096  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    8
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6   16   17
CONECT    6    7    9   18
CONECT    7    8   19   20
CONECT    8    9   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   25   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-trans-2(10)-Pinen-3-ol	HMDB
(1S)-(-)-trans-Pinocarveol	HMDB
(1S,3R,5S)-(-)-2(10)-Pinen-3-ol	HMDB
L-Pinocarveol	HMDB
L-trans-Pinocarveol	HMDB
trans-(-)-Pinocarveol	HMDB
10-Pinen-3-ol	PhytoBank
2(10)-Pinen-3-ol	PhytoBank
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol	PhytoBank
Pinocarveole	PhytoBank
trans-2(10)-Pinen-3-ol	PhytoBank
(±)-trans-Pinocarveol	PhytoBank

Chemical Formula

C₁₀H₁₆O

Average Molecular Weight

152.2334

Monoisotopic Molecular Weight

152.120115134

IUPAC Name

(1R,3S,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

Traditional Name

(1R,3S,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

CAS Registry Number

547-61-5

SMILES

CC1(C)[C@@H]2C[C@H]1C(=C)[C@@H](O)C2

InChI Identifier

InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1

InChI Key

LCYXQUJDODZYIJ-VGMNWLOBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Pinane monoterpenoid
Bicyclic monoterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036128)

Source

Endogenous

Endogenous (HMDB: HMDB0036128)

Animal

Animal (HMDB: HMDB0036128)

Exogenous

Food

Food (HMDB: HMDB0036128)

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)
Cumin (FooDB: FOOD00067)

Herb

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036128)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036128)

Lipid metabolism pathway (HMDB: HMDB0036128)

Cellular process

Cell signaling (HMDB: HMDB0036128)

Biochemical process

Lipid transport (HMDB: HMDB0036128)

Role

Biological role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036128)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	5 °C	Not Available
Boiling Point	215.00 to 217.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	958.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.379 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.63	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	17.94	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.17 m³·mol⁻¹	ChemAxon
Polarizability	17.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.132	31661259
DarkChem	[M-H]-	134.547	31661259
DeepCCS	[M+H]+	143.687	30932474
DeepCCS	[M-H]-	141.291	30932474
DeepCCS	[M-2H]-	174.763	30932474
DeepCCS	[M+Na]+	149.599	30932474
AllCCS	[M+H]+	133.7	32859911
AllCCS	[M+H-H2O]+	129.3	32859911
AllCCS	[M+NH4]+	137.7	32859911
AllCCS	[M+Na]+	138.9	32859911
AllCCS	[M-H]-	136.4	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	139.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.83 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7551 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1744.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	383.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	145.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	580.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	857.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1188.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	363.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	387.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	55.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-trans-Pinocarveol	CC1(C)[C@@H]2C[C@H]1C(=C)[C@@H](O)C2	1653.0	Standard polar	33892256
(-)-trans-Pinocarveol	CC1(C)[C@@H]2C[C@H]1C(=C)[C@@H](O)C2	1151.0	Standard non polar	33892256
(-)-trans-Pinocarveol	CC1(C)[C@@H]2C[C@H]1C(=C)[C@@H](O)C2	1159.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-trans-Pinocarveol,1TMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C)C[C@H]2C[C@@H]1C2(C)C	1279.3	Semi standard non polar	33892256
(-)-trans-Pinocarveol,1TBDMS,isomer #1	C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C[C@@H]1C2(C)C	1548.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-trans-Pinocarveol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-3900000000-6606ecc9cd06a6da5bd7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-trans-Pinocarveol GC-MS (1 TMS) - 70eV, Positive	splash10-05i9-9220000000-95de3481bb916ce84e4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-trans-Pinocarveol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 10V, Positive-QTOF	splash10-0f79-0900000000-6ff630040559510e3f1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 20V, Positive-QTOF	splash10-0f79-0900000000-b911719eff5a3760007f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 40V, Positive-QTOF	splash10-00kr-0900000000-7dde3d5da047714de193	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 10V, Negative-QTOF	splash10-0udi-0900000000-1384a080edbf08e60385	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 20V, Negative-QTOF	splash10-0udi-0900000000-cce040d437e6c1eee01a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 40V, Negative-QTOF	splash10-0f79-0900000000-52674d0954f32b6b3004	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 10V, Negative-QTOF	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 20V, Negative-QTOF	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 40V, Negative-QTOF	splash10-0udi-0900000000-5f1fa6e5001f7cc95671	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 10V, Positive-QTOF	splash10-0udi-0900000000-88a021c06131e7896a30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 20V, Positive-QTOF	splash10-0f79-0900000000-b40ea28a1af5b2c22f29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-trans-Pinocarveol 40V, Positive-QTOF	splash10-014r-0900000000-50f9a6a23df6edc6a85c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014367

KNApSAcK ID

C00011040

Chemspider ID

79661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1201530

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1384501

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (-)-trans-Pinocarveol (HMDB0036128)

MOL for HMDB0036128 ((-)-trans-Pinocarveol)

3D MOL for HMDB0036128 ((-)-trans-Pinocarveol)

3D SDF for HMDB0036128 ((-)-trans-Pinocarveol)

3D-SDF for HMDB0036128 ((-)-trans-Pinocarveol)

PDB for HMDB0036128 ((-)-trans-Pinocarveol)

3D PDB for HMDB0036128 ((-)-trans-Pinocarveol)

SMILES for HMDB0036128 ((-)-trans-Pinocarveol)

INCHI for HMDB0036128 ((-)-trans-Pinocarveol)

Structure for HMDB0036128 ((-)-trans-Pinocarveol)

3D Structure for HMDB0036128 ((-)-trans-Pinocarveol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra