3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.3299 -2.8125 -0.0640 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -0.0935 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0364 -0.8272 0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 0.1123 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 0.1836 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 -0.0254 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 0.5116 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 1.0797 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 -0.9239 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0982 0.4717 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 1.0109 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -0.9927 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5010 0.8918 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5596 -0.4545 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -1.1737 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.4231 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 0.4844 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8940 0.9621 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9527 -0.3841 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1980 0.3863 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1553 0.4475 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6200 0.3241 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8738 0.3985 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 1.0253 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.0671 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1267 1.8939 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 -1.6776 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 1.7709 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 -1.7758 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 0.7974 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -1.6043 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9505 1.3953 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 -1.0106 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 0.4115 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2111 0.5205 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4137 1.5136 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5181 -0.8808 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7574 0.3475 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6815 0.4566 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7046 0.3788 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9593 0.3695 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 6 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 27 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 19 2 0 0 0 0
14 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-(4-phenylphenyl)thiourea
4.2 InChl
InChI=1S/C20H18N2S/c23-20(21-15-16-7-3-1-4-8-16)22-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2,(H2,21,22,23)
4.3 InChlKey
RJOCGEVAWLDEMY-UHFFFAOYSA-N
4.4 Canonical SMILES
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
