CAS No.: 169105-89-9 — Afegostat (异桑叶生物碱)

1. Primary Information

English name:	Afegostat
CAS No.:	169105-89-9
Molecular formula:	C₆H₁₃NO₃
Molecular weight:	147.17 g/mol
SMILES:	C1C(C(C(CN1)O)O)CO
Structural class:
Other identifiers:	4-epi-isofagomine 5-hydroxymethyl-3,4-piperidinediol iso-fagomine isofagomine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥95%	9600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 23 0 1 0 0 0 0 0999 V2000 -0.3046 2.1640 -0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 0.8049 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2788 -0.0292 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -2.0130 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 0.0748 -0.2072 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3580 0.8610 0.2098 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6275 0.1523 -0.2685 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7773 -1.3959 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -1.3186 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 0.6997 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 0.1096 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 0.9901 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 0.2426 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -1.9698 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -1.4888 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -1.4140 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 -1.8099 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -1.9739 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.6646 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 1.7394 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.6857 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 1.7401 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 0.3780 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

4.2 InChI

InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

4.3 InChIKey

QPYJXFZUIJOGNX-HSUXUTPPSA-N

4.4 Canonical SMILES

C1C(C(C(CN1)O)O)CO

4.5 Isomeric SMILES

C1[C@@H]([C@H]([C@@H](CN1)O)O)CO

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)