CAS No.: 79831-76-8 — Castanospermine (栗精胺)

1. Primary Information

English name:	Castanospermine
CAS No.:	79831-76-8
Molecular formula:	C₈H₁₅NO₄
Molecular weight:	189.21 g/mol
SMILES:	C1CN2CC(C(C(C2C1O)O)O)O
Structural class:
Other identifiers:	1,6,7,8-tetrahydroxyoctahydroindolizine 1-epicastanospermine 6,7-diepicastanospermine 6-epicastanospermine castanospermine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	GC≥98%	1440	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 1 0 0 0 0 0999 V2000 -0.3417 2.4055 -0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 1.2585 1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 1.3167 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -1.5308 -0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -1.0368 0.2148 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7242 0.2561 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3814 1.1926 0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1711 0.6549 -0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8433 -1.7618 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 -1.7307 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7531 0.5385 -0.2088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9255 -0.6791 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -0.8837 0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6295 0.1147 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 1.4578 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 1.3489 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 -2.2056 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -2.5584 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -2.6994 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -1.9517 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 0.5362 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -0.7763 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -0.7787 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 -0.8511 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 2.8246 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 1.4646 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 1.3427 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -0.9775 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol

4.2 InChI

InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

4.3 InChIKey

JDVVGAQPNNXQDW-TVNFTVLESA-N

4.4 Canonical SMILES

C1CN2CC(C(C(C2C1O)O)O)O

4.5 Isomeric SMILES

C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O

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)