3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
4.7371 -2.1082 0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 -2.1496 0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 0.8513 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 0.0471 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 0.0370 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 2.2570 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 0.1714 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 -0.8715 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 -0.7459 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 0.2669 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -1.3749 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -1.4059 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 3.2616 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 2.5672 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 -0.5538 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -1.6071 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 -1.4710 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 -0.4687 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 4.5762 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 3.8819 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 4.8864 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 -2.0155 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 -2.9533 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 -3.4884 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7883 -1.5902 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 0.9532 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 0.8110 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 -1.0327 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -0.8277 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 0.9739 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 3.0359 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 1.8139 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -0.4441 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 -2.3204 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 -2.0923 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -0.2986 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 5.3583 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 4.1233 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0350 5.9097 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2681 -0.9906 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 -2.3559 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 -2.6457 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7905 -3.4520 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0630 -3.7472 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -2.3674 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 -4.0654 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1653 -3.4547 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6496 -4.0450 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5496 -1.6734 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7328 -2.1198 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -0.5380 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 17 2 0 0 0 0
9 29 1 0 0 0 0
10 18 2 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 20 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(dimethylamino)phenyl]-phenylmethyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3
4.3 InChlKey
WZKXBGJNNCGHIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)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
