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
-5.3865 -3.4363 -2.1490 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 3.0235 0.1348 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0686 1.4126 -0.5856 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 2.0174 -2.2044 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6166 3.0001 -0.2697 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -2.6810 1.4592 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 -2.7209 2.5813 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -3.6992 0.6426 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 0.3407 -0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 1.3917 -0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 0.1451 2.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 2.0174 1.0931 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9978 1.2419 2.8048 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 2.3745 2.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 0.0941 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 0.7839 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -1.3220 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 -1.0799 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 1.0260 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 -0.3902 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8093 0.2861 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 -0.0732 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 1.7805 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6627 -2.5776 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 1.5124 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -0.4633 -2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6812 -1.1818 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 0.6808 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 -1.5720 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 -1.9314 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1314 -1.8080 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1320 1.9162 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 -0.5788 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -0.5062 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5472 2.1946 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 -0.1927 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 -1.4699 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -2.1443 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4262 1.2162 3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 25 2 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
7 24 1 0 0 0 0
8 24 1 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]thiourea
4.2 InChl
InChI=1S/C16H9BrF6N6S/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
MDKAFDIKYQMOMF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=S)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
