3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-5.8665 2.3637 -2.7321 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 3.7753 1.6662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 -3.9174 2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 1.0488 -1.2951 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 -1.1747 -2.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 0.8015 1.8383 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -1.5485 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 0.1349 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6282 1.1299 -2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 -1.2548 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 -0.2595 -3.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 2.3742 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 2.3403 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6165 -2.5003 -2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7869 1.5957 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 3.0430 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0275 1.5488 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 0.0044 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 3.0009 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 2.2563 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -1.3571 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7779 0.5886 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2065 -2.1062 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 -0.2366 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 -1.9702 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 1.9542 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 -3.4622 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 0.3394 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -3.3275 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 -4.0748 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 2.5058 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 1.6963 -1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 -5.3122 2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 -0.0049 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 0.5265 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 1.5857 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0720 1.7632 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -1.8888 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -1.7111 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 -0.6518 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3690 -0.1569 -4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 3.0370 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 2.8198 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 -2.4413 -3.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 -2.9625 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -3.1666 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 1.0623 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 3.5434 3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 0.8225 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1131 2.2330 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -1.4104 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 4.1902 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 2.6145 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 -4.0682 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 -0.2872 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 -5.1351 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 3.5629 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -5.5180 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 -5.9036 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -5.6146 2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 16 1 0 0 0 0
2 52 1 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 49 1 0 0 0 0
7 23 2 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
17 20 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 48 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 31 2 0 0 0 0
26 53 1 0 0 0 0
27 30 2 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]phenol
4.2 InChl
InChI=1S/C26H27ClN4O2/c1-30-9-11-31(12-10-30)16-17-13-19(4-8-25(17)32)28-26-21-6-3-18(27)14-24(21)29-23-7-5-20(33-2)15-22(23)26/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,28,29)
4.3 InChlKey
SUSDGTMJKOGWSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=C(C=CC(=C2)NC3=C4C=C(C=CC4=NC5=C3C=CC(=C5)Cl)OC)O
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
