3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
4.0241 0.7490 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 2.7281 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 2.9890 0.4312 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.8362 -1.9330 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 1.6807 -1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 0.5340 0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9709 1.6873 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6470 0.8714 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 2.2584 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2861 1.3647 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 3.3137 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4803 -0.8245 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -0.9827 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 -0.0144 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 2.6223 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 -2.1734 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 4.0963 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 -1.9654 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9936 -0.6265 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 -3.3077 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 -3.1757 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9093 -2.9012 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 1.8058 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 0.7559 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 -0.4640 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6958 -1.6367 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 -0.4108 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 -2.7707 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7951 -1.5450 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5259 -2.7250 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 0.4866 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 1.7380 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 0.1207 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 0.8273 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 2.2304 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 2.0733 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0922 1.4492 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 4.2776 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 3.4259 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4479 3.6227 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 2.6239 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 5.0502 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1119 3.9903 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 4.1780 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 -1.9366 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9612 -0.2500 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 -4.2487 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 -4.0394 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 0.8679 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8454 -2.4357 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9981 -3.2430 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6644 -3.7343 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7593 0.7633 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 1.6636 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 -1.6841 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2315 0.5024 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 -3.6897 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6120 -1.5097 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1334 -3.6081 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 23 2 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 14 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 13 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate
4.2 InChl
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
4.3 InChlKey
WZHJKEUHNJHDLS-QTGUNEKASA-N
4.4 Canonical SMILES
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
4.5 lsomeric SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
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
