3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-6.2840 0.0007 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 0.0001 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -0.0003 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 1.2859 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 -1.2863 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 1.2537 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 -1.2537 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6568 -0.0005 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 -0.0005 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 2.5428 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 -2.5434 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 2.4874 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 -2.4869 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 3.7409 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 -3.7413 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 3.7128 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4851 -3.7127 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3020 -0.0001 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 0.0003 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6968 0.0000 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 0.0005 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3941 0.0004 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -0.8759 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 -0.0003 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 0.8743 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 -0.8756 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 0.8746 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -0.0005 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 2.6034 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -2.6045 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 2.5268 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -2.5261 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 4.6886 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 -4.6892 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 4.6394 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 -4.6391 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 -0.0003 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 0.0004 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -0.0001 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 0.0007 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(4-bromophenyl)-9,9-dimethylacridine
4.2 InChl
InChI=1S/C21H18BrN/c1-21(2)17-7-3-5-9-19(17)23(16-13-11-15(22)12-14-16)20-10-6-4-8-18(20)21/h3-14H,1-2H3
4.3 InChlKey
YKFRPCRADQOKOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=CC=C(C=C4)Br)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
