3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.5595 -0.6952 -0.7136 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 -2.7980 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1614 0.5498 0.2956 O 0 5 0 0 0 0 0 0 0 0 0 0
6.2207 1.5457 -1.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3723 -1.9790 0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 -0.6976 -0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1716 0.7524 -0.4488 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.7269 0.0175 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0185 -1.6477 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 -0.9934 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3868 -0.3133 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 1.4104 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -2.6549 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 -2.3278 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 -1.2947 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 2.1722 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 1.9909 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 -1.5027 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -0.4066 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 3.5145 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 3.3332 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8809 -0.8247 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 0.2714 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 0.0625 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 4.0951 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0489 -1.5803 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 0.4773 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 -3.6981 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 -3.1651 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5057 -2.8904 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 1.7351 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 1.4111 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 0.2828 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -2.1907 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 -0.2407 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 4.1078 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 3.7853 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 -1.0122 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 0.9512 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 5.1402 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3416 -1.7621 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 41 1 0 0 0 0
2 26 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 33 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 25 2 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-nitroanilino)-2-phenylphenyl]carbamothioic S-acid
4.2 InChl
InChI=1S/C19H15N3O3S/c23-19(26)21-18-11-8-15(12-17(18)13-4-2-1-3-5-13)20-14-6-9-16(10-7-14)22(24)25/h1-12,20H,(H2,21,23,26)
4.3 InChlKey
IEACVJXGZMTIIW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C=CC(=C2)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)S
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
