CAS No.: 72599-27-0 — Miglustat (美格鲁特)

1. Primary Information

English name:	Miglustat
CAS No.:	72599-27-0
Molecular formula:	C₁₀H₂₁NO₄
Molecular weight:	219.28 g/mol
SMILES:	CCCCN1CC(C(C(C1CO)O)O)O
Structural class:
Other identifiers:	butyldeoxynojirimycin miglustat N-(n-butyl)deoxy-nojirimycin N-(n-butyl)deoxynojirimycin n-butyl deoxynojirimycin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	98%	1920	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 36 36 0 1 0 0 0 0 0999 V2000 3.0553 -0.6860 0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 2.0017 1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 3.1465 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -2.9930 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -0.4629 -0.8366 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9444 -1.0157 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7093 -0.2145 0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7780 1.2749 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4025 1.8300 -0.1926 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2993 0.9489 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -0.6562 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 -2.5153 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -0.2288 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -0.4429 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1854 0.0132 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -0.9392 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -0.3423 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 1.4449 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 1.9339 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 1.3925 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 0.9938 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -0.1222 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -1.7166 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -3.0804 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 -2.7118 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -0.7910 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 0.8350 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -1.5724 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 2.9423 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 3.4797 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 0.1118 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -1.5040 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 -2.8925 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 -0.1547 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 1.0806 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5165 -0.5414 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 33 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 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol

4.2 InChI

InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

4.3 InChIKey

UQRORFVVSGFNRO-UTINFBMNSA-N

4.4 Canonical SMILES

CCCCN1CC(C(C(C1CO)O)O)O

4.5 Isomeric SMILES

CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)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)