3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
5.3850 0.3292 -1.3825 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 1.5719 -0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 -0.6235 1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9923 0.0485 -0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 0.1527 -0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 -0.6434 0.9325 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 0.0467 0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0343 1.1748 1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 2.1494 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 0.3020 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6929 1.2509 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 -1.0813 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -2.3340 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7402 -0.1181 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 -2.1497 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -0.0760 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -0.9009 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 1.6473 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 0.7824 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 2.8588 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 2.6878 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 1.3573 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -0.2790 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 -1.2716 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 -0.8155 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 -3.1490 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -2.6586 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 -1.4070 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 -1.8292 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9960 -3.0950 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 0.5758 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -0.8947 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -0.8341 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-carbamothioyl-2-(5-oxo-1-propylpyrrolidin-2-yl)acetamide
4.2 InChl
InChI=1S/C10H17N3O2S/c1-2-5-13-7(3-4-9(13)15)6-8(14)12-10(11)16/h7H,2-6H2,1H3,(H3,11,12,14,16)
4.3 InChlKey
CRPIDIWYUDKQPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C(CCC1=O)CC(=O)NC(=S)N
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
