3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
0.4213 -2.9536 1.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 -3.6137 -1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 2.9942 -0.3202 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7979 -1.2709 0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 -1.1486 -1.5935 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 2.3277 0.2209 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5498 1.0483 1.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9172 2.0116 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 1.4004 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 3.3451 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 2.1310 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 4.2123 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 3.2601 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -0.1040 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 3.9311 -2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 -1.8179 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 -1.9457 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 -2.2270 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6245 -1.3368 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 -2.1092 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -3.2844 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 -1.4985 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -0.3299 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -1.9791 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7914 -0.1325 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 0.5818 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 0.9353 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 -1.3274 -2.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 -4.5811 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.6546 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 1.8267 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 3.0230 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 0.7417 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 1.2855 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8254 1.5678 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 2.0575 2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2269 0.5212 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 3.7905 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 4.0973 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 1.4974 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 2.4567 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 4.9708 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 4.6440 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9420 2.9954 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 3.9558 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -0.3767 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 0.2067 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 4.8686 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 3.2873 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 -2.6981 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 -1.0963 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 -1.3627 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 -2.6272 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -0.3261 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 -1.3144 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 -2.1330 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 -3.1544 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2903 -4.1833 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 -2.9092 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -2.8405 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 0.4627 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4552 1.0750 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -1.4523 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3847 -0.4431 -3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1636 -2.2154 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0232 -5.5069 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5573 -4.1925 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 -4.7996 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 2.3612 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2715 2.6671 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 21 1 0 0 0 0
2 29 1 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 14 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 60 1 0 0 0 0
25 27 2 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 2 0 0 0 0
30 69 1 0 0 0 0
31 70 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]-N-(3-methoxypropyl)-3-(1-methylindol-3-yl)propanamide
4.2 InChl
InChI=1S/C26H39N3O2/c1-27-19-21(23-10-3-4-12-25(23)27)13-14-26(30)29(17-8-18-31-2)20-22-9-7-16-28-15-6-5-11-24(22)28/h3-4,10,12,19,22,24H,5-9,11,13-18,20H2,1-2H3/t22-,24+/m0/s1
4.3 InChlKey
CQSPXAILAFPDFO-LADGPHEKSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)CCC(=O)N(CCCOC)C[C@@H]3CCCN4[C@@H]3CCCC4
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
