3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.6861 5.4808 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 2.1461 -0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 3.0305 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 2.3303 1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -0.8815 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6790 -1.3482 -1.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 1.7210 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 -1.7690 1.2669 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 0.5010 0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7932 1.6764 -0.8747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0348 -0.6479 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 -0.7714 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1109 0.3166 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -2.0247 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 0.1084 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 -2.6318 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 2.9256 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9275 2.0891 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 -2.7073 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 -3.8917 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 -0.2865 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 0.1490 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 4.1440 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 -3.9679 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 -4.5493 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 -0.6454 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 -0.2099 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 -0.6070 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 2.5282 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 -0.9828 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5018 -1.2246 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 0.7796 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7172 2.4298 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 0.1419 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 0.2936 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -1.9477 2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0483 -2.2672 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -4.3452 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8878 -0.3166 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 0.4552 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 4.0035 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 4.3901 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 -4.4984 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 -5.5293 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 -0.9503 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 -0.1654 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 3.5325 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 2.5372 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4488 1.8029 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9532 -0.5619 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5892 -2.2702 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0241 -1.0940 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 30 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21?/m0/s1
4.3 InChlKey
TXJZRSRTYPUYRW-YMXDCFFPSA-N
4.4 Canonical SMILES
COC(=O)[C@@H]1CC2=C(C(N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24
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
