3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-0.4067 -5.6737 -0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 0.4853 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -2.9147 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 -1.2040 0.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 1.0831 0.7442 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 1.6373 0.4859 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 1.2634 0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 2.3326 0.4994 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 -3.7527 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 -3.6299 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -4.9668 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 -4.8519 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 -1.5744 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 -0.6357 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 0.6756 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 0.1056 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 -0.5452 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 0.0417 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 1.0586 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6191 0.6276 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9444 2.0512 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 2.2473 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7831 0.5934 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 0.7781 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7939 3.1447 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0049 1.5891 -1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6514 1.6843 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1569 2.9599 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 3.2389 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 2.9220 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 -0.7708 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7591 -4.0790 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 -3.1927 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 -2.9966 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3760 -3.9453 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -5.6515 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -4.6755 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1134 -4.5608 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -5.4515 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 -0.9503 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 -1.0310 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -1.2943 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 0.5375 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 -0.7595 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 2.6000 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8748 -0.4151 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 3.2838 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 -0.0817 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 4.1429 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5673 1.3004 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7157 1.5537 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8331 3.8092 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 4.2640 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9567 3.6883 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5213 -1.2989 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5918 -1.3556 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2351 -0.7234 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 13 2 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 22 2 0 0 0 0
8 19 1 0 0 0 0
8 29 2 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
23 31 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
4.2 InChl
InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+
4.3 InChlKey
HSKAZIJJKRAJAV-KOEQRZSOSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C=NNC2=CC(=NC(=N2)OCCC3=CC=CC=N3)N4CCOCC4
4.5 lsomeric SMILES
CC1=CC(=CC=C1)/C=N/NC2=CC(=NC(=N2)OCCC3=CC=CC=N3)N4CCOCC4
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
