3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
1.5234 -0.5556 0.4806 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 -2.2922 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 1.6736 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 3.7183 0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 2.9460 -1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 2.1440 1.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 -2.3717 1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 3.0520 -0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -0.8111 0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8321 -3.3947 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 -0.1336 1.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5190 5.2947 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 5.0382 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2918 -0.7501 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1033 -2.9921 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -3.6982 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1653 -4.5962 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 3.9361 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 3.5484 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8798 1.3521 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 -1.8722 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 -1.3139 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 -1.3173 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -0.2413 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 -2.3964 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1927 -0.2443 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 -2.3994 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4547 -1.3233 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 -0.2145 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 5.9368 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 5.7478 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 5.3581 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 5.5472 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1709 -1.8188 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 -0.2677 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 -1.9831 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9212 -3.6826 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0160 -3.0076 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 -3.9396 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 -2.8220 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -4.5362 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -4.5481 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 -5.5174 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -4.7172 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 -0.5030 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -0.7737 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -2.3420 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 0.6050 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 -3.2394 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8826 0.5936 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7727 -3.2393 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3486 -1.3257 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 21 2 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 21 1 0 0 0 0
9 45 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C19H24N2O6S/c1-19(2,3)26-18(25)20-14(12-28-11-13-7-5-4-6-8-13)17(24)27-21-15(22)9-10-16(21)23/h4-8,14H,9-12H2,1-3H3,(H,20,25)/t14-/m0/s1
4.3 InChlKey
TVSSLLYGMLXNIC-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CSCC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O
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
