3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
1.7007 -2.6280 -0.2018 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 0.0972 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -0.6618 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4716 0.4389 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 0.3492 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 0.6294 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1421 -0.7760 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 1.3073 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -0.6930 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1984 0.1811 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 1.2231 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 -0.7769 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 -0.9931 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 0.6706 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 0.5609 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2874 1.0712 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 1.3211 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 -0.2418 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1175 0.7871 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 1.5027 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 -0.9132 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2269 -0.6338 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 -1.7029 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 2.1254 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9030 -1.4417 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 1.9760 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 -1.5641 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 0.9817 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 -1.4488 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 1.2022 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 1.2006 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9528 0.0509 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3645 0.9667 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8824 1.5975 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 29 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 17 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-propan-2-ylphenyl)-3-prop-2-enylthiourea
4.2 InChl
InChI=1S/C13H18N2S/c1-4-9-14-13(16)15-12-7-5-11(6-8-12)10(2)3/h4-8,10H,1,9H2,2-3H3,(H2,14,15,16)
4.3 InChlKey
HWCPGEUIOWXTDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)NC(=S)NCC=C
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
