3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-3.8651 1.2239 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7064 -1.1550 -0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 0.6908 0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 1.6279 -0.4721 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 0.1749 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 1.4777 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 2.5357 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 -0.3299 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 2.1037 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 -0.5015 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 0.4306 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 0.3824 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3872 -1.8184 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 0.1054 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 -2.1556 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 -1.0831 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 -1.2070 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 -2.5025 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 3.5010 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 2.6482 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 -1.2666 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -0.5176 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 2.1854 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 2.7689 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 2.4829 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 -2.5693 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9653 0.8428 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 -1.5701 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 -1.5448 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 -3.1700 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 -1.4906 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2258 -2.4859 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 -3.0336 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 -3.0165 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
4.2 InChl
InChI=1S/C14H16N2O2/c1-18-9-14(17)16-7-6-13-11(8-16)10-4-2-3-5-12(10)15-13/h2-5,15H,6-9H2,1H3
4.3 InChlKey
PMHXFMFLKLCCDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC(=O)N1CCC2=C(C1)C3=CC=CC=C3N2
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
