CAS No.: 53185-12-9 — Fagomine (荞麦碱)

1. Primary Information

English name:	Fagomine
CAS No.:	53185-12-9
Molecular formula:	C₆H₁₃NO₃
Molecular weight:	147.17 g/mol
SMILES:	C1CNC(C(C1O)O)CO
Structural class:
Other identifiers:	1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol fagomine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	5120	-20℃	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 -0.6450 1.8629 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 1.7010 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 0.5678 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 -1.7863 -0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.5596 0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0476 0.6922 -0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4040 0.6438 0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0593 -0.6799 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -1.8630 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -0.5789 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 -0.5448 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 0.8056 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 0.7967 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -0.7354 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -0.7284 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 -2.7964 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -1.9057 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -1.8119 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -1.4688 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 -0.5538 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 1.9845 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 1.5899 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 0.5072 1.0640 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 5 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 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 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 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

(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol

4.2 InChI

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

4.3 InChIKey

YZNNBIPIQWYLDM-HSUXUTPPSA-N

4.4 Canonical SMILES

C1CNC(C(C1O)O)CO

4.5 Isomeric SMILES

C1CN[C@@H]([C@H]([C@@H]1O)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)