3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-0.2573 3.8718 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 -0.2222 1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1048 -0.5371 -1.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5828 -2.5270 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 0.1149 -1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 0.7156 1.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.9458 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 -0.2004 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 1.9750 0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9313 1.7589 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 -0.3715 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 0.6258 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 2.7388 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -0.3955 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 0.7047 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 2.3590 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 0.5575 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 -1.4458 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2909 2.0396 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 -0.4957 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 -1.4945 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2474 0.5600 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3066 -2.0559 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 -1.6356 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 -1.5535 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8700 -2.0905 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8350 -1.9585 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2986 0.5238 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2395 -3.5078 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5669 2.4450 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 1.5147 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 2.6894 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -0.2195 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -1.3163 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 1.8742 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 3.4415 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 1.3581 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 -2.1955 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 2.5800 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 2.3719 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 -1.6855 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 -3.1512 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6427 -0.4575 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 -2.0344 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1119 -2.0404 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 0.2581 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7911 -3.1826 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1455 -1.6718 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8644 -1.8167 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9222 -3.0480 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7077 -1.5636 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7772 -1.5660 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5188 0.5329 -3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 1.4913 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2469 0.3317 -2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -4.2515 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -4.0385 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 -3.0784 2.2970 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 20 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 13 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 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
14 18 2 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(10aS)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(3-methylbutyl)propanamide
4.2 InChl
InChI=1S/C21H29N3O5/c1-13(2)5-7-22-19(25)6-8-23-20(26)16-9-14-10-17(28-3)18(29-4)11-15(14)12-24(16)21(23)27/h10-11,13,16H,5-9,12H2,1-4H3,(H,22,25)/t16-/m0/s1
4.3 InChlKey
TXQPWLWAFMXYBB-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)CCNC(=O)CCN1C(=O)[C@@H]2CC3=CC(=C(C=C3CN2C1=O)OC)OC
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
