CAS No.: 100414-80-0 — Dan shen spiroketal lactone (丹参螺缩酮内酯,丹参隐螺内酯)

1. Primary Information

English name:	Dan shen spiroketal lactone
CAS No.:	100414-80-0
Molecular formula:	C₁₇H₁₆O₃
Molecular weight:	268.31 g/mol
SMILES:	CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1
Structural class:
Other identifiers:	dan shen spiroketal lactone dan-shen spiroketallactone DS-SKL

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥95%	4800	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 39 0 1 0 0 0 0 0999 V2000 -2.6329 0.2943 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -1.5455 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -3.0715 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -0.1079 -0.1502 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8764 0.3333 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 0.2345 0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5856 0.3741 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 0.7206 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -0.6957 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 1.0314 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -1.9265 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.5285 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 1.6737 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 0.8046 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 1.8846 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -1.5844 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 1.0383 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -0.0209 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 -1.3298 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 2.4215 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.3717 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -0.2986 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -0.8215 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 0.3064 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 1.8134 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 0.6614 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 2.0937 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 0.9474 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 2.5163 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 2.9169 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 -2.6213 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5288 0.1552 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -2.1563 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 2.9963 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 2.4115 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 2.9402 -0.8801 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 4 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one

4.2 InChI

InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17?/m1/s1

4.3 InChIKey

DNLNYCCHXAULQA-YQDUUYOCSA-N

4.4 Canonical SMILES

CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1

4.5 Isomeric SMILES

C[C@@H]1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1

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)