3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.1384 3.6904 -0.2544 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 -0.6867 1.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 1.1593 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 1.1396 0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 -0.8590 -1.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 1.6477 1.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 0.6118 -1.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -2.6000 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 -1.1258 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -0.2328 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3149 -3.2638 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -3.3044 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6493 -0.6445 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 0.7298 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 1.1415 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 1.6228 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 -0.3399 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 0.7930 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -1.1442 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 1.3840 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 0.2812 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 -2.8089 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3300 -2.7880 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 -3.1978 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 -4.3250 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 -2.8546 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 -4.3647 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -3.2451 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 -1.3276 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 1.8706 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -2.0630 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 0.4253 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 1.9347 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 1.9682 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4811 1.2290 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 2.4786 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8247 1.4584 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7007 -0.0013 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 18 2 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 21 2 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
4.3 InChlKey
AATPYXMXFBBKFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)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
