3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
1.2429 -0.2576 0.3490 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2429 -0.2578 0.3488 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7084 -0.8133 -1.7987 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 -0.8141 -1.7987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 4.6111 0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.3200 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 -1.7265 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 -1.7267 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -2.2874 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 0.2343 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 0.2339 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 1.8459 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -0.2763 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 -0.2769 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 2.4009 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 2.6488 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -0.7724 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7669 -0.7730 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7745 -0.2396 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 -0.2405 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 3.7836 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 4.0204 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9109 -1.2394 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9106 -1.2404 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 -0.7068 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -0.7076 2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 -1.2067 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 -1.2075 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 0.3162 -2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -1.9795 -2.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 0.3095 -2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 -1.9746 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 0.0749 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 -2.0747 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -2.1696 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -2.1699 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -2.0749 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -3.3807 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -2.0429 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 1.3275 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 -0.0203 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 -0.0197 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 1.3271 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 1.7950 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.2374 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 0.1601 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 0.1593 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 4.2777 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 4.7021 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7498 -1.6313 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7494 -1.6324 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 -0.6780 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 -0.6787 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 -1.5696 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8769 -1.5705 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1956 0.5757 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 1.1920 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1367 0.0961 -3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 -1.6866 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -2.5993 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 -2.5955 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 1.1977 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2176 0.5450 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 0.0957 -3.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4968 -1.6725 -3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9784 -2.5731 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -2.6149 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 21 2 0 0 0 0
5 22 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
16 22 2 0 0 0 0
16 45 1 0 0 0 0
17 23 2 0 0 0 0
18 24 2 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3
4.3 InChlKey
KVQOGDQTWWCZFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=CC=C1CN2CCCN(C2C3=CC=NC=C3)CC4=CC=CC=C4N(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
