3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
7.4568 -2.2325 0.5589 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4559 0.0885 1.4690 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 0.6702 0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5584 1.0124 1.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -0.7104 2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 4.2009 -1.3446 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3272 2.6658 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 -0.4444 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 3.1203 -0.7509 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.0975 0.9719 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0483 -1.0270 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 0.4721 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 2.1787 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 1.1923 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 2.3860 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 2.8858 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 -2.3028 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 -0.5947 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 -3.1802 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 -1.4720 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 -2.7647 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 -0.6754 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -0.1737 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -0.9786 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7444 -0.8540 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 -1.4603 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 -1.3356 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8672 -1.6388 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 -0.4683 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 2.5828 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 3.8212 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -2.6409 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4308 0.4100 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -4.1861 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 -1.1479 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3304 -3.4473 -2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -0.8423 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1132 -0.6394 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0520 -1.6917 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 -1.4725 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 23 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 28 2 0 0 0 0
26 39 1 0 0 0 0
27 28 1 0 0 0 0
27 40 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
[5-(benzenesulfonyl)-2-nitrophenyl] 4-chlorobenzoate
4.2 InChl
InChI=1S/C19H12ClNO6S/c20-14-8-6-13(7-9-14)19(22)27-18-12-16(10-11-17(18)21(23)24)28(25,26)15-4-2-1-3-5-15/h1-12H
4.3 InChlKey
WNDWKKPBLAKXMI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
