3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.8827 -2.6394 -0.2233 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 0.1785 -0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 0.1301 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 0.0574 -0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 -0.5954 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 -1.0161 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0462 1.4088 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4652 -1.0668 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 1.2288 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9309 0.1126 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -0.9086 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 1.1151 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 0.0758 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -0.9270 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 1.0969 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -0.9896 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 0.7620 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5223 0.7224 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3098 1.2545 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 -1.9679 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 -0.8950 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 1.7510 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 2.1752 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0455 -1.8460 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 -1.3021 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 1.0073 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0338 2.1492 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 -1.6829 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 1.9171 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 -1.6993 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 1.8822 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 0.9650 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 -1.3509 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 1.2913 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 1.2602 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9902 0.2477 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3890 1.2016 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 1.7478 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-morpholin-4-ylphenyl)-3-prop-2-enylthiourea
4.2 InChl
InChI=1S/C14H19N3OS/c1-2-7-15-14(19)16-12-3-5-13(6-4-12)17-8-10-18-11-9-17/h2-6H,1,7-11H2,(H2,15,16,19)
4.3 InChlKey
ZVPXJPKBXKWDIE-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCNC(=S)NC1=CC=C(C=C1)N2CCOCC2
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
