3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-6.7035 0.1550 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 -1.8074 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -3.1457 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 1.6882 1.3916 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5506 3.3871 0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3997 1.5839 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6394 -0.5272 2.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -2.9272 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7707 2.1533 0.8549 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.5077 2.3176 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 2.0970 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8594 3.5384 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 3.0217 -1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 -0.1123 1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5954 0.5468 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 -1.2769 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -1.9561 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 -3.0584 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 -3.7973 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -2.6718 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 -1.4553 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9538 -0.5070 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 -1.0012 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 0.8687 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0437 -0.1198 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 1.7501 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8201 1.2560 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2573 2.5717 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9697 1.6699 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 2.6556 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 1.2947 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 4.3374 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4321 3.9289 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 2.4481 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7512 3.8207 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5194 0.6070 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 -0.9245 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 -2.0238 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 -1.2022 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 -2.3956 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 -2.6186 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 -3.7836 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 -0.9559 3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8493 0.2914 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 -4.2561 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -4.5970 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 -2.4678 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -0.9857 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -2.3593 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -2.0711 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 1.2653 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9332 -0.5405 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 2.8154 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 47 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
M CHG 2 4 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenyl)methyl N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]carbamate
4.2 InChl
InChI=1S/C18H26N4O5/c19-16(17(23)21-11-3-4-12-21)5-1-2-10-20-18(24)27-13-14-6-8-15(9-7-14)22(25)26/h6-9,16H,1-5,10-13,19H2,(H,20,24)/t16-/m0/s1
4.3 InChlKey
YDYSCRZHYWLSPQ-INIZCTEOSA-N
4.4 Canonical SMILES
C1CCN(C1)C(=O)C(CCCCNC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])N
4.5 lsomeric SMILES
C1CCN(C1)C(=O)[C@H](CCCCNC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])N
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
