CAS No.: 20697-20-5 — 2-[2-(1,3-Benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one (麻醉椒苦素)

1. Primary Information

English name:	2-[2-(1,3-Benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
CAS No.:	20697-20-5
Molecular formula:	C₁₅H₁₄O₅
Molecular weight:	274.27 g/mol
SMILES:	COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
Structural class:
Other identifiers:	methysticin methysticin, ((E)-(+-))-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	1440	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 36 0 1 0 0 0 0 0999 V2000 -2.5739 1.2941 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 -1.3748 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8201 -0.0432 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 -1.7075 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 2.4291 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 0.3672 0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7791 -0.9621 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 0.2013 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 -0.6960 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 0.4324 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 0.5687 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 -0.5580 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -0.4650 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 0.2023 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 0.4590 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 1.2108 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 1.4801 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 1.0975 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 -1.0428 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8872 -2.8931 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 0.8238 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 -1.6043 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -1.4827 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -0.2123 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 1.0110 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -1.0995 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 0.6469 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 1.9111 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 1.6946 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -0.6714 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 -1.9526 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 -2.7082 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 -3.5856 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 -3.3828 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 3 0 0 0 8 24 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

4.2 InChI

InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)