3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
1.2530 -0.4827 0.3916 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 1.8497 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 1.0577 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 0.0091 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 -1.0562 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0113 -2.1442 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 2.1949 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4522 0.9822 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 -3.1583 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 3.2726 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -0.1497 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -1.3200 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3092 -1.0550 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 -0.4476 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 0.4767 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 -1.5193 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 -0.5816 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 -1.6894 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 -2.6590 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 2.6162 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 1.8505 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 -3.6523 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1366 -3.9277 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 -2.6773 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3039 2.8980 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 3.6353 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 4.1228 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 0.7637 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 0.0147 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -1.4942 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -2.2395 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 -0.1615 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9399 -1.9028 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 -0.9100 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-propyl N-butyl-N-ethylcarbamothioate
4.2 InChl
InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3
4.3 InChlKey
SGEJQUSYQTVSIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(CC)C(=O)SCCC
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
