3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
4.7709 0.9857 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7732 0.9847 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -1.9402 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2696 -1.1609 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 -1.1737 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 0.2613 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 0.2606 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -0.4129 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8361 -1.2167 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8340 -1.2166 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -0.4137 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 0.3045 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 -0.4994 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 -0.4995 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 0.3033 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 0.5015 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0461 2.2166 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7291 0.5070 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 2.2087 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -2.2924 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 -2.8674 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -0.3757 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 -1.8033 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 -1.8044 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 -0.3740 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 0.8767 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 -0.5450 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -0.5452 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 0.8749 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8785 -0.5814 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7150 0.9638 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4115 0.7410 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 2.8200 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 2.0056 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 2.8377 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4008 0.7533 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7119 0.9684 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8753 -0.5764 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 2.8135 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1596 2.8329 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 1.9882 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3
4.3 InChlKey
JNRLEMMIVRBKJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)CC2=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
