3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
2.6921 -2.8383 1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 1.7235 1.6092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4472 0.5476 1.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 0.3149 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -0.1389 -1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0374 -4.2269 -0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 0.7311 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 1.4917 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 -2.1367 -0.6757 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1874 -1.3432 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 -3.0935 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9588 -0.1526 0.5238 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0193 -4.1697 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -3.0755 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 0.6282 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 1.9275 -0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0636 3.3891 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7591 1.0101 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 4.4061 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 5.8372 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 4.3353 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 0.4954 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 -0.6943 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5372 -0.7637 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -1.6200 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 0.0284 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 -1.6845 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8392 -0.0359 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0694 -0.8925 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -1.4896 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5700 -0.9665 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 -1.9930 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0433 -3.5354 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 -2.6049 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 -0.5117 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0106 -3.8880 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -5.1442 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 -5.0069 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 1.1658 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0267 -0.0091 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6345 1.0295 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 1.7880 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 3.4855 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 3.6563 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 4.1544 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 1.9014 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 5.9096 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 6.5352 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 6.1631 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 3.3804 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 5.1187 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 4.4707 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 2.1934 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 -1.6635 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 -0.4523 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 -2.2405 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 0.7011 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 -2.3510 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6458 0.5813 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0551 -0.9424 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 1 0 0 0 0
2 53 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 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 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
4.2 InChl
InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m0/s1
4.3 InChlKey
JUCVXDDMQHPCKT-FQECFTEESA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1CCNC1=O)CO)NC(=O)OCC2=CC=CC=C2
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
