CAS No.: 19130-96-2 — 1-Deoxynojirimycin (1-脱氧野尻霉素)

1. Primary Information

English name:	1-Deoxynojirimycin
CAS No.:	19130-96-2
Molecular formula:	C₆H₁₃NO₄
Molecular weight:	163.17 g/mol
SMILES:	C1C(C(C(C(N1)CO)O)O)O
Structural class:
Other identifiers:	1 Deoxymannojirimycin 1 Deoxynojirimycin 1 Deoxynojirimycin Hydrochloride 1,5-Deoxy-1,5-imino-D-mannitol 1,5-Dideoxy-1,5-imino-D-mannitol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	324	Buy now	-20℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	80	Buy now	-20℃	in stock	-
Kehua Intelligence	200mg	98%	560	Buy now	-20℃	in stock	-
Kehua Intelligence	1g	98%	1440	Buy now	-20℃	in stock	-
Kehua Intelligence	5g	98%	4400	Buy now	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 1 0 0 0 0 0999 V2000 -1.1324 -1.8118 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -1.9701 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 0.3630 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -0.2832 -0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 1.7534 0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -0.7237 0.2432 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0583 0.6128 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0322 -0.8254 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8145 0.4196 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1051 1.6927 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 0.7727 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -0.8545 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 0.6302 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 -0.9943 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 0.4234 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 2.5682 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.7755 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 1.7467 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 1.7235 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 0.7237 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 -1.8476 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -2.7436 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 1.1588 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -0.1967 -1.1809 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 8 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 11 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 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 InChI

InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

4.3 InChIKey

LXBIFEVIBLOUGU-JGWLITMVSA-N

4.4 Canonical SMILES

C1C(C(C(C(N1)CO)O)O)O

4.5 Isomeric SMILES

C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -7.77156e-16 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 C -0.866025 1.5 0 0
M  V30 5 C -6.66134e-16 1 0 0
M  V30 6 N 0 0 0 0
M  V30 7 C 0.866025 1.5 0 0
M  V30 8 O 1.73205 1 0 0
M  V30 9 O -0.866025 2.5 0 0
M  V30 10 O -2.59808 1.5 0 0
M  V30 11 O -2.59808 -0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 11
M  V30 5 1 3 4
M  V30 6 1 3 10
M  V30 7 1 4 5
M  V30 8 1 4 9
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END

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)

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)