3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
5.5696 0.1656 -0.4416 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -4.8131 -0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9543 4.6444 -0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 0.0024 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 0.0457 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 -1.3057 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7699 1.2626 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -0.5289 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6753 -1.7474 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 2.3094 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 0.6602 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 -1.9522 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4480 1.2650 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2007 0.1252 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -3.6199 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 3.4940 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -0.4890 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 -2.9275 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 3.4472 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 0.7000 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 -3.1322 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1830 2.4028 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4636 -0.8897 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0978 1.2557 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -5.0135 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -5.8488 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 5.9512 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1384 4.5365 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 -0.0005 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -1.0116 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 -1.2136 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 2.2797 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 1.1032 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -1.5914 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 0.4440 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 -0.9359 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -3.2857 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5145 4.2747 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5396 1.1724 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 -3.6385 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 2.4130 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0034 -1.8776 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 -0.8995 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 -0.7479 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 1.1022 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6853 2.2205 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1861 1.3300 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -5.3144 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 -5.8023 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 -4.1062 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -5.9970 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -5.6020 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -6.8125 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4508 6.0789 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 6.1052 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 6.7492 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 4.4487 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 5.4225 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 3.6743 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 29 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 20 2 0 0 0 0
11 33 1 0 0 0 0
12 21 2 0 0 0 0
12 34 1 0 0 0 0
13 22 2 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[bis[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3
4.3 InChlKey
OAZWDJGLIYNYMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)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
