3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.4363 2.4065 1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 1.9537 -2.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 0.0601 2.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 -1.4253 -1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 -4.0745 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -2.5187 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 0.6800 -0.8003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6145 2.4921 -0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7002 -0.6054 0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 0.6840 0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9589 0.7109 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 -0.3677 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 1.9620 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -0.3277 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 1.7372 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 -0.8135 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 3.6868 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 3.3538 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 2.6301 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9771 -0.7701 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7211 -1.7527 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 2.3315 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 -1.7015 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7642 -2.1935 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 1.5823 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 0.2749 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 -1.9176 0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6304 -1.9258 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0038 -3.3136 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 -2.8383 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 -0.1839 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 0.5409 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4370 1.6947 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -1.2143 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0648 -0.0079 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 4.3540 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 4.1996 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 2.7250 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 4.2817 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 3.2379 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 1.6825 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 -0.3901 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -2.1444 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 1.7615 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 3.2742 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 -2.0418 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -2.9194 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4583 1.3662 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4147 2.2058 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 -2.2633 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 -0.3305 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 -1.2534 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 -3.9869 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1226 -3.7601 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 -3.2479 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 -0.5338 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 -4.6627 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 26 2 0 0 0 0
4 28 1 0 0 0 0
4 56 1 0 0 0 0
5 30 1 0 0 0 0
5 57 1 0 0 0 0
6 30 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 51 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
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoylamino]-3-hydroxybutanoic acid
4.2 InChl
InChI=1S/C21H27N3O6/c1-13(25)18(20(28)29)22-17(26)9-3-2-6-10-23-19(27)16-11-14-7-4-5-8-15(14)12-24(16)21(23)30/h4-5,7-8,13,16,18,25H,2-3,6,9-12H2,1H3,(H,22,26)(H,28,29)/t13?,16-,18+/m0/s1
4.3 InChlKey
SIZFOSKVBBHSCF-VQGXLBNPSA-N
4.4 Canonical SMILES
CC([C@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@@H]2CC3=CC=CC=C3CN2C1=O)O
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
