3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-0.8059 -1.2050 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 2.6144 0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.1399 0.1173 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -1.4035 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 0.2396 -1.9210 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 0.8062 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 2.1860 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -0.2722 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 2.2385 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 0.3177 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -1.0733 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 -0.1962 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8073 0.9168 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 1.4691 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 -1.8948 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 0.3607 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9453 0.1066 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8288 -1.2774 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -0.2177 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 -0.1039 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -1.2629 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0942 -1.1490 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 -1.7285 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 -0.6113 -3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 2.4568 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 2.9071 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 3.2148 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 2.1358 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -2.3451 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 1.9945 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4860 -2.9728 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 0.5640 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7260 -1.8878 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 0.3395 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 -1.7306 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 -1.5114 2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 1.0930 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 -2.5409 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0228 -0.0917 -3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 -0.8732 -3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 -1.5281 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
4.2 InChl
InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3
4.3 InChlKey
RAEOYMOPVHBBKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=CC=CC=C1C(=O)N2CCC3=C(C2=O)NC4=CC=CC=C34
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
