3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-0.0744 -3.0063 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 0.8626 -0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 0.7263 -0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 0.1939 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 0.0916 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1966 0.1647 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 2.2524 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6211 0.6905 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 1.4110 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 -1.1098 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 -1.1641 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 -1.1438 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 -0.5646 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 0.8701 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 0.1200 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -1.8181 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 -1.8051 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -1.1925 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 0.2087 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8764 -0.5080 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5687 -0.6558 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7619 3.1825 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3699 -0.6097 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 2.8035 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2055 -0.4405 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9977 0.8978 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 2.4629 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9379 2.4858 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 0.8960 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3517 1.5083 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 0.8303 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6887 1.5132 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -1.7259 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 -0.6240 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4498 1.9079 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 0.6112 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -2.8459 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 -1.7013 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 0.7665 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4059 -0.4801 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6472 -0.0205 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 -1.4377 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -1.1394 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5383 3.0245 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 3.0408 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 4.2252 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1215 -0.7562 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7101 -1.4818 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8886 -0.5967 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 3.4028 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 2.7969 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 3.3146 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 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 12 2 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
5 15 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis[4-(diethylamino)phenyl]methanone
4.2 InChl
InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3
4.3 InChlKey
VYHBFRJRBHMIQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC
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
