3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-2.5446 -2.6154 -0.3881 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 -0.0298 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 -0.4690 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 -0.4509 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 0.5367 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 -0.3390 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1558 0.3896 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 -1.1166 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 0.5396 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 1.3402 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 -0.1335 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -1.0131 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3604 0.6429 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 -0.9695 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 0.8995 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9170 0.9912 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5507 1.7969 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 -1.4782 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 -0.2790 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 1.5645 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 0.3698 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4875 0.5889 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 -0.6398 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2873 -1.7922 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 1.1496 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9511 1.2190 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5818 1.1431 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6222 2.3817 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -1.5849 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 1.3322 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0706 0.8307 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 -1.1493 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 1.5528 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 1.1742 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5134 0.3778 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 1.8258 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0056 2.4367 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-butylphenyl)-3-prop-2-enylthiourea
4.2 InChl
InChI=1S/C14H20N2S/c1-3-5-6-12-7-9-13(10-8-12)16-14(17)15-11-4-2/h4,7-10H,2-3,5-6,11H2,1H3,(H2,15,16,17)
4.3 InChlKey
PRJRSIKDPDZERK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=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
