CAS No.: 35061-50-8 — N,N'-diacetylchitobiose (N-乙酰化的壳二糖)

1. Primary Information

English name:	N,N'-diacetylchitobiose
CAS No.:	35061-50-8
Molecular formula:	C₁₆H₂₈N₂O₁₁
Molecular weight:	424.40 g/mol
SMILES:	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O
Structural class:
Other identifiers:	(GlcNAc)2 bis(N-acetyl)chitobiose di-N-acetylchitobiose N,N'-diacetylchitobiose N,N'-diacetylchitobioside

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	960	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 57 58 0 1 0 0 0 0 0999 V2000 -0.5463 0.7260 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -1.4415 0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 1.6358 1.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -1.4231 -0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 -0.5860 -0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 -2.9326 0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 2.1524 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 3.5369 2.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -3.7464 1.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 2.5108 -2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 -1.7440 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 1.6117 -0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.6325 -1.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.5023 0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8850 0.2296 -0.5099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6745 -0.0957 -0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5915 -0.0593 0.2597 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0140 -0.7045 -0.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2304 1.8148 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0849 -0.1590 -0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5542 -2.1636 -0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2384 -2.2950 0.7461 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5007 1.2015 0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3550 2.3349 2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -3.7160 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 2.6325 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -1.3869 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 3.9652 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -1.7683 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 -0.2129 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 0.0801 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 0.4753 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 0.2201 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -0.4048 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 2.5936 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -0.8832 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 -2.5413 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -2.0101 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 1.1046 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 1.6187 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 2.5405 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 1.8440 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4691 -4.0226 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 -4.4284 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -0.3517 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -1.9440 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 -0.8534 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -2.6341 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 2.8204 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 3.8492 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -4.6577 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 3.9459 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 4.7512 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 4.1859 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 -0.8773 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8996 -2.2466 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 -2.4669 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 46 1 0 0 0 0 5 18 1 0 0 0 0 5 47 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

4.2 InChI

InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1

4.3 InChIKey

CDOJPCSDOXYJJF-CBTAGEKQSA-N

4.4 Canonical SMILES

CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O

4.5 Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O

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)