3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.7136 -2.8115 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 0.8957 1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -0.5268 -0.9159 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0122 -3.0411 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1673 1.2687 -0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 -0.1727 0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2222 -0.9266 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0862 -0.4204 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 -0.6561 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -0.2462 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -0.9753 -2.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 0.1970 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 0.3216 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4106 -0.0472 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 -2.4374 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 -3.1828 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -3.8623 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 -3.0973 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 -1.6585 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 -0.9105 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 0.5093 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 2.0191 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 2.6237 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 1.3853 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4526 2.2508 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 3.4452 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 2.6707 1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6215 3.8849 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 3.5008 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 0.9035 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -0.5042 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 -1.4855 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -0.1025 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 0.4068 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -1.2042 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 -0.5657 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 0.8329 -2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -2.0559 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 -0.6731 -3.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 1.2762 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5947 -0.1339 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 0.0700 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2131 1.4035 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 0.5434 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 -1.1025 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -2.6435 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9881 -2.9447 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 -3.4175 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 -3.9615 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 -4.8742 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -3.6306 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 -3.0883 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 -1.6668 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 -1.1484 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 -0.8855 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 -1.4450 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.4731 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 1.0289 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 2.7797 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0130 1.3273 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 3.7432 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 2.3722 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 4.5307 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 3.8543 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 48 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 63 1 0 0 0 0
29 64 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]-6-(3-oxo-1H-isoindol-2-yl)hexanamide
4.2 InChl
InChI=1S/C24H35N3O2/c28-23(25-17-19-10-8-16-26-14-7-5-12-22(19)26)13-2-1-6-15-27-18-20-9-3-4-11-21(20)24(27)29/h3-4,9,11,19,22H,1-2,5-8,10,12-18H2,(H,25,28)/t19-,22+/m0/s1
4.3 InChlKey
ZVWGEWSJVWZVRZ-SIKLNZKXSA-N
4.4 Canonical SMILES
C1CCN2CCC[C@H]([C@H]2C1)CNC(=O)CCCCCN3CC4=CC=CC=C4C3=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
