3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-4.1855 -0.0473 1.5848 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2751 -0.4576 -0.2450 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 1.4534 0.0134 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -0.0226 -1.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 0.2131 -2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -0.2702 -2.4509 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 0.0530 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5813 -0.5086 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -1.0673 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 1.4758 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 0.0486 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -1.4732 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9655 -0.7533 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 1.8586 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -2.1935 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 2.4234 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 -0.4389 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 -0.3045 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.9610 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.4437 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 -1.7261 3.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 3.1890 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -3.1662 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 3.7537 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 -2.9325 2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 4.1367 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 0.1133 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 0.0479 -3.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 0.7832 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 -1.9395 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 0.1386 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 1.1761 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -2.4467 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 2.1823 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.4842 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 -2.7502 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -1.8381 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 -1.5518 4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 3.4912 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 -4.1104 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 4.4945 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 -3.6925 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 5.1739 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 0.1629 -4.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 28 2 0 0 0 0
6 18 2 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 19 2 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
14 22 1 0 0 0 0
14 32 1 0 0 0 0
15 23 2 0 0 0 0
15 33 1 0 0 0 0
16 24 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[diphenyl-[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
4.2 InChl
InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
4.3 InChlKey
LXMQMMSGERCRSU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC(=CC=C3)C(F)(F)F)N4C=NC=N4
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
