4-硝基苯基-2-乙酰氨基-2-脱氧-3-O--(β-吡喃半乳糖)-α-D-半乳糖苷 | 59837-14-8
4-硝基苯基-2-乙酰氨基-2-脱氧-3-O--(β-吡喃半乳糖)-α-D-半乳糖苷
4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-b-D-galactopyranosyl-a-D-galactopyranoside
59837-14-8
C20H28N2O13
504.44192
名称和标识符
MDL |
MFCD00064051 |
InChIKey |
INMOOBMAIAWVBW-UVFFFCKLSA-N |
Inchi |
1S/C20H28N2O13/c1-9(25)21-20(29)18(35-15-6-12(26)16(27)13(7-23)33-15)17(28)14(8-24)34-19(20)32-11-4-2-10(3-5-11)22(30)31/h2-5,12-19,23-24,26-29H,6-8H2,1H3,(H,21,25)/t12-,13-,14-,15+,16-,17+,18+,19+,20-/m1/s1 |
SMILES |
CC(N[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O2)CO)[C@@H](O)[C@H](O[C@@H]1OC3=CC=C([N+]([O-])=O)C=C3)CO)=O |
别名信息
- 中文别名 -
- 对硝基苯-T抗原
- 4-硝基苯基 2-(乙酰氨基)-2-脱氧-3-O-beta-D-吡喃半乳糖基-α-D-吡喃半乳糖苷
- 4-硝基苯基 2-(乙酰氨基)-2-脱氧-3-O-beta-D-吡喃半乳糖基-alpha-D-吡喃半乳糖苷
- 4-硝基苯基 2-乙酰氨基-2-脱氧-3-O-(β-D-吡喃半乳糖)-α-D-吡喃半乳糖苷 (T抗原?)
- 4-硝基苯基-2-乙酰氨基-2-脱氧-3-O--(β-吡喃半乳糖)-α-D-半乳糖苷
- 英文别名 -
- a-D-Galactopyranoside,4-nitrophenyl 2-(acetylamino)-2-deoxy-3-O-b-D-galactopyranosyl-
- Galβ(1-3)GalNAc-α-pNP
- Gal beta(1-3)GalNAc-alpha-pNP
- P-Nitrophenyl
- 4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranoside
- 4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-β-D-galactopyranosyl-α-D
-galactopyranoside
- Gal beta(1-3)GalNAc-alpha-pNP Galβ(1-3)GalNAc-α-pNP
- 4-Nitrophenyl 2-acetamido-2-deoxy-3-O-(-β-D-galactopyranosyl)-α-D-galactopyranoside
- 4-Nitrophenyl 2-acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-α-D-galactopyranoside
- PNP Gal-β1,3-GalNAc
- T ANTIGEN, P-NITROPHENYL-
- P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-3-O-(B-D-GALACTOPYRANOSYL)-A-D-GALACTOPYRANOSIDE
- P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-3-O-(BETA-D-GALACTOPYRANOSYL)-ALPHA-D-GALACTOPYRANOSIDE
- BETA-D-GAL-[1->3]-ALPHA-D-GALNAC-1->OC6H4NO2-P
- GAL-BETA1,3GALNAC-ALPHA-PNP
- GAL1-B-3GALNAC-A-PNP
- P-nitrophenyl 2-acetamido-2-deoxy-3-O-*(B-D-galac
- P-NITROPHENYL 2-ACETAMIDO-2-DEOXY-3-O-*( B-D-GALACTO
- 4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-
- SCHEMBL7712800
- 4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-?-D-galactopyranosyl-?-D-galactopyranoside
- p-Nitrophenyl 2-acetamido-2-deoxy-3-o-(b-D-galactopyranosyl)-a-D-galactopyranoside
- 3ayd
- p-Nitrophenyl galacto-N-bioside, >=98%
- N-((2R,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yl)acetamide
- N-[(2R,3R,4R,5R,6R)-5-HYDROXY-6-(HYDROXYMETHYL)-2-(4-NITROPHENOXY)-4-{[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-3-YL]ACETAMIDE
- MFCD00064051
- N-((2R,3R,4R,5R,6R)-5-Hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl)acetamide
- A-D-galactopyranosyl-
- 4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
- 4-Nitrophenyl 2-(Acetamido)-2-deoxy-3-O- beta -D-galactopyranosyl- alpha -D-galactopyranoside
- W-203161
- A-D-galactopyranoside
- p-nitrophenyl 2-acetamido-2-deoxy-3-o-(beta-d-galactopyranosyl)-alpha-d-galactopyranoside
- 3m3e
- Gal1-beta-3GalNAc-alpha-PNP
- 59837-14-8
- 3m3c
- p-Nitrophenyl galacto-N-bioside
- WURCS=2.0/2,2,1/[a2112h-1a_1-5_1*O(C^EC^ZC^EC^EC^ZC^E$3)/6NO/9=O_2*NCC/3=O][a2112h-1b_1-5]/1-2/a3-b1
- 3m3o
- 4-Nitrophenyl 2-acetamido-2-deoxy-3-O-(b-D-galactopyranosyl)-a-D-galactopyranoside
- W-203228
物化性质
实验特性
LogP |
-2.34440 |
PSA |
233.22000 |
熔点 |
228°C(lit.) |
溶解度 |
微溶 (5.5 g/L) (25 ºC), |
颜色与性状 |
未确定 |
密度 |
1.61±0.1 g/cm3 (20 ºC 760 Torr), |
计算特性
精确分子量 |
504.15900 |
氢键供体数量 |
7 |
氢键受体数量 |
12 |
可旋转化学键数量 |
9 |
同位素质量 |
504.15913895g/mol |
重原子数量 |
35 |
复杂度 |
716 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
9 |
不确定原子立构中心数量 |
1 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
-2 |
互变异构体数量 |
2 |
表面电荷 |
0 |
拓扑分子极性表面积 |
231 |
参考资料
Reaxys RN |
1445133 |
Beilstein |
MFCD00064051 |
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