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
2.2582 -4.5204 -0.3942 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 -3.3650 -0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 1.2932 1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 1.2114 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -0.6676 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 3.2978 0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0290 1.4918 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 -0.1597 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 -0.5391 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 0.6551 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 1.7277 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -1.0837 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 -1.9112 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 -2.4369 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8457 -2.8468 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 0.9247 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 3.0423 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0870 2.2606 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 0.4575 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 0.6186 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 1.3229 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 0.0440 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -3.8949 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 1.9590 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3819 0.1960 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8374 0.9226 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 1.7790 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 -2.2300 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4718 0.1396 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -1.3576 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 3.8903 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1352 2.5403 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -0.5198 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -4.3330 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 -4.6798 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 -3.1162 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 1.2012 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 2.4966 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 2.6825 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0742 -0.2404 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8998 1.0702 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 21 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
16 18 2 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
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-chloro-7-methoxy-9H-pyrido[3,4-b]indol-8-yl)-2-methylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C19H15ClN4O2/c1-10-11(4-3-6-22-10)19(25)24-17-16-13(8-14(20)18(17)26-2)12-5-7-21-9-15(12)23-16/h3-9,23H,1-2H3,(H,24,25)
4.3 InChlKey
ZNOLRTPMNMPLHY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=N1)C(=O)NC2=C3C(=CC(=C2OC)Cl)C4=C(N3)C=NC=C4
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
