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
-1.5186 -0.5010 -0.3263 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4328 1.6404 0.7003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 0.0142 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -1.3039 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 0.7427 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3678 -2.4108 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 1.6169 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 0.5381 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 -3.7823 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1218 2.3644 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 0.5480 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 -0.1688 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 0.7021 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 -1.2710 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 -1.5302 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 0.0325 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 1.3824 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 -2.1941 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 -2.4463 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 1.0016 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 2.3420 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -3.7983 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 -4.5444 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -4.0540 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 1.6654 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4942 2.9792 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 3.0226 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 1.4787 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 0.7997 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -0.4266 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 -1.1044 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 1.6345 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 0.1747 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 0.9536 1.0523 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 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 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,N-dipropylcarbamothioate
4.2 InChl
InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3
4.3 InChlKey
OKUGPJPKMAEJOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)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
