3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
5.2261 -3.1268 -1.3236 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 1.0507 1.8644 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 0.0668 0.1262 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -1.5061 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 2.8467 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 -0.7708 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -0.4728 -1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 0.5146 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 2.2812 -0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 0.6337 -0.6883 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0600 1.9793 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6428 -0.2857 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 1.8649 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 1.3914 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 0.0075 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 1.2328 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0203 0.6950 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -1.1760 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 -0.0917 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 -1.6697 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3166 0.2013 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6893 -0.9810 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 -2.0325 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6149 -2.6526 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 0.6592 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 2.7966 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 2.1922 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 1.3677 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7384 2.3603 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 1.3198 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 1.6000 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 -1.7112 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 3.1963 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3351 2.2331 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7004 -1.3658 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -1.8817 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5144 -2.6930 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3022 -1.9949 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 -2.7928 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0992 -3.6211 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 19 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-amino-3-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
4.2 InChl
InChI=1S/C15H16Cl2N2O4S/c1-2-23-15(22)11(18)7-24-12-6-13(20)19(14(12)21)10-4-8(16)3-9(17)5-10/h3-5,11-12H,2,6-7,18H2,1H3/t11-,12+/m1/s1
4.3 InChlKey
JPLJLTKJJCDXKY-NEPJUHHUSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H](CS[C@H]1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl)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
