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
7.2989 -2.7563 0.0121 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 -2.6469 -0.0062 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 -3.3749 -1.0828 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -3.3480 1.0916 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2309 2.0102 -0.0241 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 3.1529 1.0581 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 3.1287 -1.1162 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 -1.8048 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 0.3934 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 0.0132 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 2.3414 -0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 2.2920 0.5727 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7320 3.5533 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 3.5720 0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 0.2132 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 -1.2486 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9995 1.1476 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 1.3251 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 -1.0712 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -0.1392 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -0.6009 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 0.1505 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2675 -2.6248 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 2.3338 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -0.5943 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 -1.9942 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5587 -0.4915 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 1.5895 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 -2.6363 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6218 -1.8851 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 2.3285 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 -1.9736 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -0.2775 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 1.3602 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 1.0284 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -2.6552 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 0.0811 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -3.7229 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2020 4.4064 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
6 24 1 0 0 0 0
7 24 1 0 0 0 0
8 25 2 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
9 34 1 0 0 0 0
10 21 1 0 0 0 0
10 25 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 28 2 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
26 29 2 0 0 0 0
26 36 1 0 0 0 0
27 30 2 0 0 0 0
27 37 1 0 0 0 0
29 30 1 0 0 0 0
29 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]urea
4.2 InChl
InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
4.3 InChlKey
AEFYFGMSRKDXHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)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
