3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
1.2071 0.9582 1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 -0.2462 0.7715 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 -0.7654 -0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 -1.9593 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 -0.7291 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -2.7566 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8250 -2.2337 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4203 -1.1400 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -1.8165 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -0.0881 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 1.0121 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 -3.3048 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 -1.0642 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 -0.3258 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 2.1282 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0211 -3.2418 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5876 -2.1374 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 0.2959 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 -0.5268 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2103 2.4014 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 2.8702 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2530 0.7209 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7198 -0.1019 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4648 3.4361 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 3.9050 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 0.5219 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 4.1878 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 -3.4367 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -3.3665 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -2.4466 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 -1.2962 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 1.2333 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 0.8909 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -4.1729 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 -0.2305 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -4.0656 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -2.1125 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 0.4205 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 -0.9744 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 1.8475 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 2.7198 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 1.1949 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4154 -0.2497 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4855 3.6604 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 4.4975 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1784 0.8516 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 4.9958 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-benzyl-2-phenyl-3,4-dihydropyrido[3,4-b]indol-1-one
4.2 InChl
InChI=1S/C24H20N2O/c27-24-23-21(15-16-25(24)19-11-5-2-6-12-19)20-13-7-8-14-22(20)26(23)17-18-9-3-1-4-10-18/h1-14H,15-17H2
4.3 InChlKey
ZGOMTAVZEGLEKV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C(=O)C2=C1C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5
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
