3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
1.6800 -2.7024 -0.7457 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 -0.1864 0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -0.9454 0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 0.1538 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5302 0.2748 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -0.0731 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 1.2734 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -1.0793 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 1.1599 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -1.1927 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 0.6217 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -1.2171 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 0.2717 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 1.2169 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 2.4243 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 1.0402 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 -0.6624 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 2.2400 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -1.9551 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2339 2.0406 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7293 -2.1543 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 -0.1479 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 0.7016 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 1.5770 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 0.7187 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -1.6723 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1333 0.6975 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 -0.0072 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0063 0.9024 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 3.0682 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 2.7901 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-ethylphenyl)-3-prop-2-enylthiourea
4.2 InChl
InChI=1S/C12H16N2S/c1-3-9-13-12(15)14-11-7-5-10(4-2)6-8-11/h3,5-8H,1,4,9H2,2H3,(H2,13,14,15)
4.3 InChlKey
BIMIIYCIMBHCGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=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
