3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
0.2630 2.7418 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 0.5585 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 0.4469 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -0.0136 1.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7812 -0.0123 -1.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4979 -0.1428 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 0.2387 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 0.2404 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1537 -1.5065 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -1.5051 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 2.0175 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 -0.2866 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 1.8251 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 2.0064 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 0.5976 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 -1.6580 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 0.1334 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 -2.1368 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 -1.2488 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2241 0.4496 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 0.4519 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 -1.2241 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 1.2968 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 -0.3078 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 1.2990 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 -0.3048 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 -1.5775 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -1.9861 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -1.9838 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -1.5759 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 -2.6251 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 -3.2238 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 2.3877 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 2.4744 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 2.3887 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 2.5380 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 2.5393 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 -2.3648 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 0.8170 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 -3.2082 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 -1.6435 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3H-indol-2-one
4.2 InChl
InChI=1S/C17H22N2O/c1-18-13-6-4-7-14(18)11-15(10-13)19-16-8-3-2-5-12(16)9-17(19)20/h2-3,5,8,13-15H,4,6-7,9-11H2,1H3/t13-,14+,15?
4.3 InChlKey
GIDZCNCCCWFCIN-YIONKMFJSA-N
4.4 Canonical SMILES
CN1C2CCCC1CC(C2)N3C(=O)CC4=CC=CC=C43
4.5 lsomeric SMILES
CN1[C@@H]2CCC[C@H]1CC(C2)N3C(=O)CC4=CC=CC=C43
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
