3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-2.0131 2.0855 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9301 -1.2406 0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 1.0994 0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -0.1716 -0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 1.4051 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 0.1813 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -0.1189 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 1.4599 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 2.3830 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 2.6900 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8950 -0.2782 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -0.6970 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 0.1953 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -1.4390 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 1.0786 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 0.0947 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 0.4036 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5142 -1.3267 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9466 -0.7955 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4977 -2.0917 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 -0.4445 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 -2.6426 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8976 -1.8299 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 -0.9156 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -0.4466 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 2.2911 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 3.2087 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 3.5214 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 2.9815 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 -1.0653 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -0.5052 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 1.1183 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 -0.5962 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -2.2520 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 -1.7133 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 2.1994 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5250 1.2853 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 0.5492 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -2.3112 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 -0.6452 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.7384 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6357 0.1868 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -3.7175 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 -2.2789 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 20 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperidin-4-one
4.2 InChl
InChI=1S/C18H21N3O2/c22-13-5-8-20(9-6-13)12-18(23)21-10-7-17-15(11-21)14-3-1-2-4-16(14)19-17/h1-4,19H,5-12H2
4.3 InChlKey
KSXPIFJRASXCCC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1=O)CC(=O)N2CCC3=C(C2)C4=CC=CC=C4N3
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
