CAS号:3767-28-0-对硝基苯基-α-D-吡喃葡萄糖苷 - 4-Nitrophenyl alpha-D-glucopyranoside-科华智慧

1. 主信息

英文名:	4-Nitrophenyl alpha-D-glucopyranoside
中文名:	对硝基苯基-α-D-吡喃葡萄糖苷
CAS编号:	3767-28-0
化学分子式：	C₁₂H₁₅NO₈
化学分子量：	301.25 g/mol
SMILES：	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	4-nitrophenyl alpha-glucoside 4-nitrophenyl-alpha-D-glucopyranoside p-nitrophenyl alpha-D-glucopyranoside p-nitrophenyl-alpha-D-glucopyranoside p-nitrophenyl-glucopyranoside

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	500mg	生物技术级，99%	160	点击购买	-20℃	现货	-
科华智慧	1g	生物技术级，99%	224	点击购买	-20℃	现货	-
科华智慧	5g	生物技术级，99%	688	点击购买	-20℃	现货	-
科华智慧	25g	生物技术级，99%	2080	点击购买	-20℃	现货	-
科华智慧	100g	生物技术级，99%	6400	点击购买	-20℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 36 37 0 1 0 0 0 0 0999 V2000 -1.5671 -0.8206 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 0.7401 0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 1.8319 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -0.7407 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 2.8214 -0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -3.4353 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 -1.3402 -0.3669 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9060 0.7431 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -0.1962 -0.0349 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4269 1.0928 0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7539 -0.3987 0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3589 1.4764 -0.7940 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4762 -1.2489 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1521 0.5390 -0.7291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7676 -2.7254 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.5100 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -0.7518 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 1.5402 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -0.9860 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 1.3061 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 0.0429 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 1.3660 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -0.5916 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 1.4345 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 -1.1703 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 0.7754 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 -2.8804 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 -3.1439 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 1.6749 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 -0.2972 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 2.8565 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -3.0828 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.5728 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 2.5254 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 -1.9837 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 2.1313 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 M CHG 2 7 -1 9 1

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

4.3 InChlKey

IFBHRQDFSNCLOZ-ZIQFBCGOSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -2 0 0
M  V30 2 C 2.59808 -1.5 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 3.4641 1.22125e-15 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 4.33013 -1.5 0 0
M  V30 7 N 5.19615 -2 0 0 CHG=1
M  V30 8 O 5.19615 -3 0 0
M  V30 9 O 6.06218 -1.5 0 0 CHG=-1
M  V30 10 O 1.73205 4.996e-16 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 C 1.58406e-15 -2 0 0
M  V30 14 C -0.866025 -1.5 0 0
M  V30 15 C -0.866025 -0.5 0 0
M  V30 16 O 0 0 0 0
M  V30 17 C -1.73205 -2.05391e-15 0 0
M  V30 18 O -2.59808 -0.5 0 0
M  V30 19 O -1.73205 -2 0 0
M  V30 20 O 1.932e-15 -3 0 0
M  V30 21 O 1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 10
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 21
M  V30 16 1 13 14
M  V30 17 1 13 20
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型