3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-4.6249 -2.2623 0.3451 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -3.6689 0.1056 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 0.2804 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 -1.1432 0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 -1.3459 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6156 0.6446 -1.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1123 -0.5951 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 1.8711 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 0.9208 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 -1.3952 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 -0.8203 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7021 2.3606 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 2.5286 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6732 -2.5062 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 -1.9315 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0415 -2.7745 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 3.5075 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7319 3.6755 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 4.1649 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -1.9900 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7630 0.0851 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 0.3939 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 0.0236 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 1.6971 -3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 1.2673 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 -0.1771 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 1.8848 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 2.1892 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 -3.1479 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 0.9571 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -0.1779 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 -3.6345 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 3.8910 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 4.1885 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3733 5.0586 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 -1.9497 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 0.5071 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 0.5186 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 -0.0258 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 -0.0323 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 1.4755 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-chloro-2-(1-hydroxy-1-phenylethyl)phenyl]-3-ethylthiourea
4.2 InChl
InChI=1S/C17H19ClN2OS/c1-3-19-16(22)20-15-10-9-13(18)11-14(15)17(2,21)12-7-5-4-6-8-12/h4-11,21H,3H2,1-2H3,(H2,19,20,22)
4.3 InChlKey
PSQXUHVOOSIWTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=S)NC1=C(C=C(C=C1)Cl)C(C)(C2=CC=CC=C2)O
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
