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3,4,13,14-Tetrahydromarrubiagenin

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3,4,13,14-Tetrahydromarrubiagenin
SpectraBase Compound ID EZg2hXSlusj
InChI InChI=1S/C20H32O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h13-16H,4-12H2,1-3H3,(H,22,23)/t13-,14?,15?,16-,19+,20-/m1/s1
InChIKey CDXLGMMDDGSKMK-YWFXUMJFSA-N
Mol Weight 336.5 g/mol
Molecular Formula C20H32O4
Exact Mass 336.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BDbmvUY2Pwm
Name 3,4,13,14-Tetrahydromarrubiagenin
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 336.230059506 u
Formula C20H32O4
InChI InChI=1S/C20H32O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h13-16H,4-12H2,1-3H3,(H,22,23)/t13-,14?,15?,16-,19+,20-/m1/s1
InChIKey CDXLGMMDDGSKMK-YWFXUMJFSA-N
Molecular Weight 336.472 g/mol
SMILES C1CC(C(=O)O)[C@]2(CC[C@]([C@](CCC3CC(=O)OC3)([C@]2(C1)[H])C)(C)[H])C