3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
7.0711 2.0373 -0.0151 Br 0 0 0 0 0 0 0 0 0 0 0 0
-7.0749 -0.3399 0.0256 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8023 -1.7211 -1.0591 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7771 -1.7027 1.1152 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 2.2777 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 0.2335 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0394 0.2490 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1670 -2.6331 0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 -2.2485 -0.5734 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -3.7408 0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 -3.5604 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 0.6233 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 -0.3178 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 0.6671 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 0.1262 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -0.2864 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 1.9854 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9697 0.1034 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 2.0215 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 1.0510 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0375 1.4864 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 -1.7300 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 2.4065 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 1.4655 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 2.4339 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -0.8869 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 -1.3468 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 -0.7657 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 2.7827 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -0.7575 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7836 -0.6191 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 2.8161 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0691 1.8274 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 3.4714 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2559 3.4929 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -4.6617 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
5 20 2 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 22 2 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 23 2 0 0 0 0
17 29 1 0 0 0 0
18 24 2 0 0 0 0
18 31 1 0 0 0 0
19 25 1 0 0 0 0
19 32 1 0 0 0 0
21 25 2 0 0 0 0
21 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C15H10BrF3N6O/c16-9-4-5-12(11(7-9)13-22-24-25-23-13)21-14(26)20-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H2,20,21,26)(H,22,23,24,25)
4.3 InChlKey
JXPULDIATMTIIN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)NC(=O)NC2=C(C=C(C=C2)Br)C3=NNN=N3)C(F)(F)F
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
