3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-4.7040 1.6387 0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 3.4205 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 0.9068 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -1.9532 0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 -0.5162 -0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -2.9006 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 2.0876 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 -1.0425 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -0.3889 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9362 -1.7821 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 -1.4343 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 0.2504 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 3.3187 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 0.7598 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 -0.5331 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 1.1516 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 -1.4552 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -2.7001 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9430 1.1722 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 2.1867 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 2.0304 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2636 0.9978 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -2.9294 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -2.4390 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 0.5843 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 4.2224 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 3.2474 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7729 -0.9028 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 2.1545 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 -1.3401 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 -3.5981 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 4.2152 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3515 0.3481 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 0.9141 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6563 2.0000 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 32 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 17 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethanol
4.2 InChl
InChI=1S/C13H16N4O2/c1-19-11-4-2-10(3-5-11)16-13-15-7-6-12(17-13)14-8-9-18/h2-7,18H,8-9H2,1H3,(H2,14,15,16,17)
4.3 InChlKey
LKBSMPFEKIBRGC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)NC2=NC=CC(=N2)NCCO
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
