3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
0.0010 -2.9118 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9366 1.0245 0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 1.1571 0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -0.9829 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 -0.9359 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6994 0.3505 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 0.4504 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -1.6769 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 -0.7656 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 0.4404 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 -0.5336 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -1.6374 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 -0.0989 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 1.1396 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 0.1330 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 -0.9381 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8803 0.7258 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 2.0149 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 2.5155 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0916 0.5292 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 -1.1092 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 1.0162 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 -0.6999 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 -2.7179 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 0.0646 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 2.2191 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 0.4589 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 -1.5041 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5953 1.2319 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8892 1.0639 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 -0.3523 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 2.6701 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4350 2.6624 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6394 1.5327 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 2.6303 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 3.2231 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0407 2.8014 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5605 -0.1343 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8370 1.2782 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8546 -0.0443 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis[4-(dimethylamino)phenyl]methanone
4.2 InChl
InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
4.3 InChlKey
VVBLNCFGVYUYGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(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
