3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
0.1896 -2.8886 0.1623 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 -0.9389 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 -0.1673 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9142 0.2319 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3777 0.2704 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4484 1.5318 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3800 -0.9763 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5762 0.1020 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6945 0.3834 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7591 0.1901 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 0.3392 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 0.4185 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3653 0.2251 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 0.3757 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 -1.2635 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.0670 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 0.1294 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 0.2315 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 1.0114 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 -1.0500 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 1.1105 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 -0.9508 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9259 0.9061 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9934 -0.3440 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3171 1.0049 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 -0.2450 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0465 0.4295 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1048 2.4140 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1255 1.6494 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5446 1.5478 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0561 -0.9087 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4737 -1.0511 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9865 -1.9155 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6695 0.0791 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3351 0.9509 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2861 -0.8253 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1897 0.4461 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 0.1001 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 0.5055 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 0.1607 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7662 0.9854 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 0.8484 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -1.7277 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2011 0.7252 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 1.7799 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 -1.8658 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 1.9588 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7937 -1.7159 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3726 1.3605 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4932 -0.8732 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8326 1.5300 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9528 -0.6929 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1297 0.5066 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-tert-butylphenyl)methyl]-3-(4-phenylphenyl)thiourea
4.2 InChl
InChI=1S/C24H26N2S/c1-24(2,3)21-13-9-18(10-14-21)17-25-23(27)26-22-15-11-20(12-16-22)19-7-5-4-6-8-19/h4-16H,17H2,1-3H3,(H2,25,26,27)
4.3 InChlKey
CALKBYXSMOBXEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)C3=CC=CC=C3
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
