3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-7.8640 0.2368 -0.9733 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 1.9269 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 -0.8115 0.0641 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5612 -0.2948 0.6710 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 1.0125 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 0.2552 -0.5841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6308 -0.0880 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4006 1.6199 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 -1.4504 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7465 -2.1104 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 -2.5296 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3822 -0.4890 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 1.9716 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6729 0.8455 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -0.0674 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 0.7359 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 0.3357 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 -0.7488 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9730 0.3830 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -0.7322 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5275 2.2162 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 0.7123 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8684 -1.5612 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3003 -0.1243 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1270 -1.2440 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 0.3422 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 0.6655 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8446 2.4052 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0547 1.6182 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 -1.3629 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -1.7558 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 -2.8873 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1352 -2.0791 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 -2.7492 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1808 -3.4604 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7773 -0.4626 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9311 -1.2715 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 2.9072 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2373 2.1316 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7450 1.0649 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 0.7802 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3771 -0.8296 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 0.9011 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -1.2553 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 -1.4800 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 3.0559 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 2.0937 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 2.3903 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3652 1.5856 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -2.4371 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9692 -1.8897 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 16 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 44 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
25 51 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-chloro-1-methylindole-2-carboxamide
4.2 InChl
InChI=1S/C20H26ClN3O/c1-23-18-12-16(21)8-7-14(18)11-19(23)20(25)22-13-15-5-4-10-24-9-3-2-6-17(15)24/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,22,25)/t15-,17+/m0/s1
4.3 InChlKey
QDNICQCLJISVMO-DOTOQJQBSA-N
4.4 Canonical SMILES
CN1C(=CC2=C1C=C(C=C2)Cl)C(=O)NC[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
