3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
1.1713 0.3724 -2.6431 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7763 -3.4385 0.6854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 -1.2438 1.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 1.2216 -0.8279 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.0014 -1.5162 -0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5659 0.7817 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9159 0.8944 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 0.8602 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 -0.2662 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2832 0.0002 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 -0.4924 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 -0.2791 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 -1.0458 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 -1.5149 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -1.3449 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 0.8481 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 -0.5410 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -2.1099 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 -2.2786 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4081 -1.6728 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -2.5777 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 2.2559 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -2.4205 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 1.6868 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 2.2805 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 1.4998 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 3.0842 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 1.5228 2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 3.1073 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 2.3266 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9454 -0.1701 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 1.5811 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 1.8488 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0035 0.8922 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 0.5662 -2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7295 1.9009 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 -0.0824 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8438 -1.1902 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -1.0168 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 0.7995 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 1.5919 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 -0.7496 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4548 -0.5533 -2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6099 -2.6547 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9459 -1.7256 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 -2.6359 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -3.1734 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 2.0691 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6748 3.2502 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5555 -0.6687 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 0.9416 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7383 1.8376 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 2.6200 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 0.8650 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 3.7078 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 0.9121 3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 3.7335 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 2.3426 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 23 2 0 0 0 0
3 11 2 0 0 0 0
3 14 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
5 50 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[benzyl(methyl)amino]propyl]-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide
4.2 InChl
InChI=1S/C25H28ClN3O/c1-29(17-18-8-3-2-4-9-18)15-7-14-27-25(30)19-12-13-23-21(16-19)24(26)20-10-5-6-11-22(20)28-23/h2-4,8-9,12-13,16H,5-7,10-11,14-15,17H2,1H3,(H,27,30)
4.3 InChlKey
ZCALMLVWZSQGGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCCNC(=O)C1=CC2=C(C=C1)N=C3CCCCC3=C2Cl)CC4=CC=CC=C4
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
