3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
-1.9717 -0.0256 -0.7325 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 0.4551 1.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -0.0097 0.1292 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6870 0.6681 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 -0.9127 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 2.0146 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 -2.3427 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 2.9424 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 1.8422 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -2.9193 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -2.3967 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 0.1820 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 0.2978 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6984 0.2046 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 0.0638 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4236 0.8420 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 -0.5638 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 -0.9355 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 2.4732 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -2.9561 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 3.9548 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 3.0099 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 2.6305 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 1.5410 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 1.1314 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 2.8011 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 -3.9751 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8929 -2.8823 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 -2.4165 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 -1.9546 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 -1.9182 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 -3.4428 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 -0.4314 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4421 1.2986 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 0.9402 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -0.7935 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6119 0.4024 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-ethyl N,N-bis(2-methylpropyl)carbamothioate
4.2 InChl
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
4.3 InChlKey
BMTAFVWTTFSTOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCSC(=O)N(CC(C)C)CC(C)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
