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
-1.5504 -0.1737 2.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2614 -1.8090 -1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 4.1268 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 4.4071 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 -1.7906 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 1.6076 -0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8415 -0.4434 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0745 0.1910 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 -0.8251 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 -2.0497 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 0.2614 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 1.5877 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 -0.3687 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 -0.8149 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 -3.2667 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 2.2266 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -0.5702 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1902 -2.0239 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 -3.2305 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 -0.7900 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -1.4028 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 -1.1831 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 3.6723 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 -1.5993 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 1.1500 2.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5310 -2.4283 -1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 5.5397 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 -2.4970 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 2.1257 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 0.1180 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -4.2068 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2743 -2.0196 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -4.1587 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 -0.6423 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -1.3401 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 -2.0683 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7979 1.1972 3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 1.8849 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 1.3963 3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9252 -2.6871 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2469 -1.7381 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 -3.3639 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 5.8872 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 6.0630 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 5.7425 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 11 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 14 2 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C21H18N2O4/c1-25-12-8-9-18(26-2)15(10-12)20-19-14(11-17(23-20)21(24)27-3)13-6-4-5-7-16(13)22-19/h4-11,22H,1-3H3
4.3 InChlKey
VEWUKSNJRMVUSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)C2=C3C(=CC(=N2)C(=O)OC)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
