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
-1.9152 5.1615 -0.0945 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 2.0939 1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7894 2.7650 1.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7744 -1.7315 -1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 -1.8374 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 1.6728 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 -1.6566 1.3439 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 3.1635 -0.7495 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 0.4357 0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1569 1.7886 -0.8854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8145 -0.5795 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 0.4709 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -0.6045 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 -1.7512 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 -0.1745 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 -2.3950 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 2.3467 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 2.7664 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 -2.3081 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -0.6661 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 -0.2362 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7315 -3.5727 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -1.2079 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 3.9969 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 -3.4855 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 -0.7902 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 -4.1066 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1314 -1.2684 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 3.8391 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -2.1288 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 0.7654 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 2.4997 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 0.5930 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8780 0.1869 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6354 -1.8876 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 -1.8354 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -0.6247 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 0.1462 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -4.0567 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8635 3.7678 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 4.4340 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 3.2860 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 -3.9193 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 -0.8396 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -5.0204 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 4.8798 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1653 3.3529 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2140 3.7960 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1976 -3.2076 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8376 -1.6048 -2.0557 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
(1S,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-IERDGZPVSA-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
