3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
1.9195 -2.8767 -0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 2.3030 -2.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 0.8415 2.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -1.8223 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 -1.1001 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -0.4993 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 -1.5019 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -2.7976 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 -0.6131 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -3.0354 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 0.5654 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 0.1633 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3918 -1.8883 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 1.8354 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 0.9734 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -0.6890 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 2.6542 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1455 2.2280 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 -0.4903 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 0.2497 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 1.3873 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 0.6471 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 1.5860 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 2.0369 -3.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -0.1576 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 -3.6244 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 -2.7474 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 0.2915 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -0.7376 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 -3.2918 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 -3.8805 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 -1.6411 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8967 2.1817 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 0.6432 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9030 3.6341 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 2.8805 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 -1.2530 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 0.0429 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 2.4725 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 2.8669 -4.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 2.0188 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 1.1249 -3.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1459 0.1584 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 -1.1237 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.2305 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,5-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
4.2 InChl
InChI=1S/C20H20N2O3/c1-24-14-9-13(10-15(11-14)25-2)20(23)22-8-7-19-17(12-22)16-5-3-4-6-18(16)21-19/h3-6,9-11,21H,7-8,12H2,1-2H3
4.3 InChlKey
LJBRUAWPNONLEX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)C(=O)N2CCC3=C(C2)C4=CC=CC=C4N3)OC
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
