3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
3.1338 -2.3871 -0.1566 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 -2.8464 1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 -3.3455 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 -2.1427 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 -1.7715 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 2.5669 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 3.9364 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 0.4921 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2959 0.4387 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 -0.8450 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 -0.7925 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 1.5663 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0178 1.6187 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 0.3344 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 -0.5699 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -0.1981 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 2.7958 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3923 -1.0797 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8351 1.0403 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -0.7231 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1838 1.3969 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 -1.7340 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 2.5743 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 0.2725 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 1.4355 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 -2.0472 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 1.7437 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4828 -1.4091 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4937 2.3573 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1867 0.7921 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -2.9785 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 3.4020 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
2 32 1 0 0 0 0
5 15 2 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzamido-5-sulfobenzoic acid
4.2 InChl
InChI=1S/C14H11NO6S/c16-13(9-4-2-1-3-5-9)15-11-6-10(14(17)18)7-12(8-11)22(19,20)21/h1-8H,(H,15,16)(H,17,18)(H,19,20,21)
4.3 InChlKey
DUQUTBDEZKDIDN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)O
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
