3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-1.7216 0.6774 0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 -1.8006 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8560 -0.5420 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 -1.1417 0.6902 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 1.2621 0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 -2.1978 -0.7548 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5069 -0.0733 2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 0.4207 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 0.3328 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 -0.7411 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5716 0.1956 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 0.5838 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 1.6644 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -0.6593 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 1.7461 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 1.4332 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 0.9106 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0051 -1.0154 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 1.3146 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 1.4356 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 -0.1024 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0753 0.9476 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8527 -0.5904 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6050 -0.0655 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 0.0203 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 -2.4371 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3362 -1.5780 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 1.2363 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -0.4635 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7688 -1.7147 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 2.5777 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 2.7204 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 1.3850 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 2.4877 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 2.3155 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3908 2.2236 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 -0.5207 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6565 1.3600 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 -1.3781 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -2.2249 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 -3.0660 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 -1.7691 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 -2.7444 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 -3.3278 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9231 0.7714 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8087 -0.9841 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3451 -1.8354 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4249 -1.2352 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7287 -2.4853 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 18 2 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 25 2 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 25 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 19 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)
4.3 InChlKey
MYQAUKPBNJWPIE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)COC2=C(C=C(C=C2)CC3=CN=C(N=C3N)N)OC
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
