CAS No.: 61582-39-6 — Acetylatractylodinol (乙酰苍术素醇)

1. Primary Information

English name:	Acetylatractylodinol
CAS No.:	61582-39-6
Molecular formula:	C₁₅H₁₂O₃
Molecular weight:	240.25 g/mol
SMILES:	CC(=O)OCC=CC#CC#CC=CC1=CC=CO1
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥97%	1920	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 30 0 0 0 0 0 0 0999 V2000 -6.3272 -0.5295 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 0.7263 -0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 -0.0864 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5253 0.5207 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2359 1.6708 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5928 1.3071 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -0.5867 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5954 -0.0413 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 0.3742 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -0.5218 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2951 0.8347 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -0.7951 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 2.2680 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -1.1879 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -0.8749 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.1007 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -0.9476 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -1.0297 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 2.6538 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4604 1.9476 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -0.9865 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 -1.2357 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3745 -0.7619 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 1.2759 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 0.1021 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 -1.7159 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 2.6373 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 2.8691 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7692 2.3442 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -1.8156 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 3 0 0 0 0 16 18 3 0 0 0 0 17 18 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate

4.2 InChI

InChI=1S/C15H12O3/c1-14(16)17-12-8-6-4-2-3-5-7-10-15-11-9-13-18-15/h6-11,13H,12H2,1H3/b8-6+,10-7+

4.3 InChIKey

KQELYEKOTPXIHM-NBANWCDVSA-N

4.4 Canonical SMILES

CC(=O)OCC=CC#CC#CC=CC1=CC=CO1

4.5 Isomeric SMILES

CC(=O)OC/C=C/C#CC#C/C=C/C1=CC=CO1

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)