3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
0.9969 3.8642 -2.6746 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 -0.0281 2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 4.2833 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3354 -3.5126 -0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 -2.5741 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 1.9969 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 -0.7749 -1.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 1.6070 1.8989 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.7792 -0.9321 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2374 1.8295 1.3913 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2984 0.1091 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 1.2394 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 0.2809 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.5613 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 -0.1030 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 -1.2138 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 1.0276 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 3.2875 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 -0.8272 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -1.4430 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 0.4445 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -2.1266 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 -2.1978 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 3.4567 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2589 -1.7386 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -0.3417 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 -2.3780 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -1.6619 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3059 1.0207 2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -3.7441 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 1.0696 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 2.8067 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 2.0649 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 0.7776 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -1.0791 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 -0.3358 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 -1.9176 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6214 1.4853 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -2.6222 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 4.3071 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 2.6084 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1708 2.5029 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 -1.9484 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6388 0.0770 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -3.0819 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 1.4065 3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 1.3155 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -0.0684 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 -4.5383 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1135 -4.0795 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 17 1 0 0 0 0
8 29 1 0 0 0 0
8 42 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 12 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 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
18 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 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
4.2 InChl
InChI=1S/C22H20ClN3O4/c1-24-22(28)16-9-14-13-4-2-3-5-15(13)25-20(14)21(26(16)19(27)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,25H,9-11H2,1H3,(H,24,28)/t16-,21-/m1/s1
4.3 InChlKey
PCNIZAHOODODDG-IIBYNOLFSA-N
4.4 Canonical SMILES
CNC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
4.5 lsomeric SMILES
CNC(=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
