3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
2.0956 -2.8101 -0.0991 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 1.4396 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 -0.9001 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 -0.0668 -0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0634 0.5497 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1880 0.0330 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6526 0.1121 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6898 0.0939 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7566 -1.2616 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7811 1.2190 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0041 1.2267 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9082 -0.9294 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 1.2996 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 -0.8565 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8671 0.2580 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 0.3342 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 -1.1896 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 0.0884 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 1.1676 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 -0.8379 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6618 0.3943 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 1.3206 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0698 -0.6849 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4258 1.0373 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2620 -0.7191 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7814 0.0037 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4139 -2.1560 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8527 -1.2680 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 -1.3595 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8758 1.1670 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5187 2.1859 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4201 1.2229 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5595 2.0511 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 -1.8132 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 2.1746 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9815 -1.6729 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 -1.7450 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 0.7937 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 1.8958 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -1.6539 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3169 2.1657 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6775 -1.4051 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6402 -0.1219 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4929 1.3316 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 16 2 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide
4.2 InChl
InChI=1S/C18H21N3OS/c1-18(2,3)13-6-4-12(5-7-13)16(22)21-17(23)20-15-10-8-14(19)9-11-15/h4-11H,19H2,1-3H3,(H2,20,21,22,23)
4.3 InChlKey
NLAXTZPUTNGRDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N
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
