3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-3.1916 4.6383 -1.2167 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 1.5924 1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 2.3250 -2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 0.6396 2.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 -3.4861 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6399 -3.6909 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5115 1.8378 -0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 -0.7917 -1.3698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 0.5812 -1.1272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1604 2.1992 0.8721 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3099 0.2372 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 0.8835 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 2.0812 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 0.2089 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 -0.5655 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 -0.8399 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 2.6134 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 1.3792 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 0.3882 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 -1.4818 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -0.6805 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 -1.7221 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -2.5015 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 3.8788 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 -0.4877 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1291 -1.7225 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 -1.5264 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -2.6185 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 -4.2356 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 0.8669 2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 0.8174 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 3.2380 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 2.0812 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 2.9622 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 -1.4316 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 1.1936 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 -1.4192 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 0.0053 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -2.5296 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 4.5706 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 3.6740 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6153 -0.3542 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 -1.8237 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 -2.1947 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 -4.2484 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 -5.2657 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 1.1128 2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 1.1634 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 -0.2101 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 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 35 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 32 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 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
17 24 1 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 38 1 0 0 0 0
22 27 1 0 0 0 0
22 39 1 0 0 0 0
23 28 2 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1
4.3 InChlKey
JUKHNCNDFOAFLT-IIBYNOLFSA-N
4.4 Canonical SMILES
COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
4.5 lsomeric SMILES
COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
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
