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
-0.7314 5.4845 -0.1807 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0812 2.0546 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 3.1055 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 2.2899 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -1.2894 -1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 -0.8407 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 1.7422 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -1.7191 1.3163 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 0.5583 0.7804 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7704 1.6605 -0.9274 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0419 -0.6144 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -0.7802 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 0.2848 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -2.0435 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 0.1751 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -2.6130 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 2.9595 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9467 2.0392 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 -2.7625 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -3.8706 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 0.2657 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -0.2608 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 4.1380 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 -4.0213 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -4.5649 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 -0.0842 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 -0.6105 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 -0.5222 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2811 2.4014 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3601 -0.8872 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 -1.6746 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 0.8740 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6977 2.4115 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 0.2324 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 0.1176 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -1.8675 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 -2.3518 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 -4.2946 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 0.6043 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0358 -0.3297 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 4.4128 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 3.9317 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6038 -4.5799 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -5.5442 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2325 -0.0081 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -0.9445 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 3.4114 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 1.6739 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 2.3791 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2342 -2.5296 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9473 -1.9667 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6084 -0.8313 -1.5139 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 (1S,3R)-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+/m1/s1
4.3 InChlKey
TXJZRSRTYPUYRW-NQIIRXRSSA-N
4.4 Canonical SMILES
COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24
4.5 lsomeric SMILES
COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24
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
