3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.0312 2.9426 -1.6914 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 -2.0713 0.0649 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 0.6304 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 -1.2534 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 1.2444 -0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 -0.9788 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1551 -0.5681 0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 0.5393 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 -0.4061 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 -0.1626 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5040 0.4302 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 0.0458 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 1.4011 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6747 -0.4898 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 1.4056 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 -0.7495 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 1.3174 2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 0.3720 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 0.9113 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0024 -1.4404 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 0.6583 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3450 -1.5882 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 -2.1901 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 2.1507 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4947 -1.1985 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 1.9898 2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2716 0.3081 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8803 1.9262 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4246 -2.3122 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 1.4620 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 -2.5630 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 -1.6879 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -2.8907 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -2.7819 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 15 2 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 21 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 19 2 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-dichloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidine
4.2 InChl
InChI=1S/C16H11Cl2N3O2/c1-22-11-4-2-3-5-12(11)23-13-14(17)20-16(21-15(13)18)10-6-8-19-9-7-10/h2-9H,1H3
4.3 InChlKey
SDFQMDWIFGNAGM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1OC2=C(N=C(N=C2Cl)C3=CC=NC=C3)Cl
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
