3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
0.1314 -2.2070 -1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 1.0820 0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 0.2105 -0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 -2.6410 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 -1.2337 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 -2.9921 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 -0.1934 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 -0.5267 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -2.7212 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -3.6616 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2797 -1.9293 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 0.4890 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 1.8103 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 2.0654 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 1.0961 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1461 2.8624 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 3.3792 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 0.3571 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 4.1671 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 4.4256 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 -0.0638 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 0.1012 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -0.7486 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -1.0083 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 -0.5834 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 0.2046 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 -1.7405 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 -1.2425 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -0.9313 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 -3.9304 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 -3.1354 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -2.0339 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 -3.7317 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -2.4761 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 -4.6799 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 -3.6510 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4953 -3.4417 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 -0.6975 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 1.7225 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 1.6689 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 2.9321 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 3.6080 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 4.9896 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1872 5.4423 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 0.4220 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7760 -1.0790 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7116 -0.7788 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 -0.3406 3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 -0.1272 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 1.2694 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 -2.4785 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4442 -1.0365 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9714 -2.2864 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 7 2 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 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
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2,4-dimethylphenyl)methylamino]-3,3-dimethyl-2,4-dihydroacridin-1-one
4.2 InChl
InChI=1S/C24H26N2O/c1-15-9-10-17(16(2)11-15)14-25-23-18-7-5-6-8-19(18)26-20-12-24(3,4)13-21(27)22(20)23/h5-11H,12-14H2,1-4H3,(H,25,26)
4.3 InChlKey
XWJVAEPEHQJGAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)CNC2=C3C(=NC4=CC=CC=C42)CC(CC3=O)(C)C)C
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
