3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.4687 -1.1390 2.8253 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 -1.8704 -2.5668 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4876 4.0947 -0.3207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -2.3053 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2638 2.3973 1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -0.8939 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -0.4953 -1.6264 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 0.6527 -1.5423 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -0.2552 1.8749 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6180 2.9941 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 -2.1479 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 -1.9298 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 -1.5267 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -1.6665 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 -1.9893 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8722 -0.0488 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7860 -1.4625 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -1.7854 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0175 -1.3085 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4373 0.9401 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 0.0087 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 1.1257 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 0.1553 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 2.1125 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 2.3892 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5820 1.4186 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 2.5356 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 -2.8233 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0547 -2.6178 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -1.6315 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 -2.1944 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 0.4047 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 -1.0781 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 1.0575 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6546 -0.6988 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 3.2509 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6619 1.5180 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 2.8192 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1006 3.8438 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 27 1 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 2 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 24 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
23 26 2 0 0 0 0
23 35 1 0 0 0 0
25 27 2 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
4.2 InChl
InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
4.3 InChlKey
WNRZHQBJSXRYJK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)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
