3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.5257 -2.8626 0.1244 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4773 0.5995 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 3.0702 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -0.5668 2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7933 0.6303 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -0.5483 -1.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 -0.1546 -3.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 1.1020 0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -0.2018 -1.1344 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4733 2.4696 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 1.2622 1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 -0.7979 -1.7407 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2038 2.2859 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 0.4609 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 -2.3222 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 -0.2449 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 0.0692 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -2.9366 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 0.9658 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 1.5666 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -3.7863 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -2.1446 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9286 2.9449 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 0.7467 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4180 -3.8441 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 -2.2024 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 -3.0521 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 3.5033 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5807 1.3049 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 2.6833 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 2.4918 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 3.4068 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 1.5732 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4293 0.6572 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -0.5161 -2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -2.7417 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 -2.7416 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 0.0304 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 1.6786 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 0.0636 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7037 -4.4210 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -1.4750 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 3.5938 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7784 -0.3286 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 -4.5068 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 -1.5842 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -3.0959 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 4.5763 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2232 0.6664 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2072 3.1178 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
24 29 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
4.2 InChl
InChI=1S/C21H20N2O6S/c24-18-11-12-19(25)23(18)29-20(26)17(14-30-16-9-5-2-6-10-16)22-21(27)28-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,27)/t17-/m0/s1
4.3 InChlKey
VSLRVFRDBZJFLF-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)C(CSC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
C1CC(=O)N(C1=O)OC(=O)[C@H](CSC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
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
