3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
1.9428 -0.7825 -1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 2.1891 1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9792 -3.9437 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 0.9333 1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 3.5380 1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 4.9457 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7689 -0.6443 0.6708 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3076 -0.2744 0.3662 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1632 -1.6194 -1.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 -0.5926 -0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 -0.8726 -0.5834 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5136 -1.1690 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1792 0.3165 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 -2.3581 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 -1.7977 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 -2.1349 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1937 -0.3745 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6469 0.6102 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 0.0364 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3946 0.8158 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 -0.1452 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 -0.6681 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -0.9541 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 -1.3780 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 -0.5244 -1.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2532 1.2547 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 0.9017 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 -2.9107 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 1.5725 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 -1.8397 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 0.6296 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 -2.9987 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8372 1.6133 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 2.9161 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7052 -1.9603 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 -4.2610 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 2.9738 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 3.6183 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2282 -3.2219 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 3.5178 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 -4.3683 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 3.5463 2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 5.8653 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -1.7592 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 -1.4927 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7369 1.2275 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 0.1073 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 -3.2591 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 -2.5740 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1394 -2.6823 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1829 -1.5777 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 -1.3329 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1805 -3.0410 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6811 -1.2583 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7052 -0.1533 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 1.5030 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 -0.2239 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 0.8528 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 0.4224 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4631 0.9517 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0413 1.7331 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 -0.3880 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 -0.8717 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -1.7721 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -0.0695 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 -0.6497 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -2.3215 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -0.6981 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 1.5206 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 1.3040 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 1.1639 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2311 -1.0908 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -5.1718 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 3.5378 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1248 -3.3092 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0193 -5.3475 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 3.6127 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 3.8066 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 4.1898 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 4.0094 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 4.1352 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 2.5274 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 6.8794 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 5.7171 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 5.7532 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 26 1 0 0 0 0
2 40 1 0 0 0 0
3 28 2 0 0 0 0
4 31 2 0 0 0 0
5 34 1 0 0 0 0
5 42 1 0 0 0 0
6 38 1 0 0 0 0
6 43 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
10 25 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 26 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 29 2 0 0 0 0
27 33 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
30 32 1 0 0 0 0
30 35 2 0 0 0 0
32 36 2 0 0 0 0
33 37 2 0 0 0 0
33 71 1 0 0 0 0
34 38 2 0 0 0 0
35 39 1 0 0 0 0
35 72 1 0 0 0 0
36 41 1 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 74 1 0 0 0 0
39 41 2 0 0 0 0
39 75 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 76 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)propanamide
4.2 InChl
InChI=1S/C33H42N4O6/c1-41-20-19-35(21-22-9-8-17-34-16-7-6-11-25(22)34)28(38)15-18-36-31-24-13-14-27(42-2)30(43-3)29(24)33(40)37(31)26-12-5-4-10-23(26)32(36)39/h4-5,10,12-14,22,25,31H,6-9,11,15-21H2,1-3H3/t22-,25+,31?/m0/s1
4.3 InChlKey
JPYAWLAHXCJTSN-IYAZVJMJSA-N
4.4 Canonical SMILES
COCCN(C[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)CCN3C4C5=C(C(=C(C=C5)OC)OC)C(=O)N4C6=CC=CC=C6C3=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
