3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-1.4271 0.2138 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 -0.1857 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9307 -0.0882 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 -1.5619 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1005 -2.3148 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0758 -0.2840 -1.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3086 -0.4881 -0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 3.0554 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 0.6062 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 1.0402 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9147 -0.7779 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 1.4578 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 2.3558 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 2.7734 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 3.2225 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 -0.0206 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -1.1781 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6068 -1.7508 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 0.0292 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 -0.2160 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -0.4355 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 0.6013 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 -1.7474 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 0.3204 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -2.0285 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8947 -0.9946 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1759 -0.5062 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6942 -0.3239 3.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 -2.7305 -2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 1.9568 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 1.1222 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 2.7260 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 3.4485 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 4.2475 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 -2.7783 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 0.2458 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -2.5560 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0376 1.1148 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4951 -3.0523 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8435 -1.2136 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 -0.7232 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1748 -1.0356 3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7970 0.6256 3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6917 -0.6919 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -3.5434 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 -3.0483 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 -2.4982 -3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 17 2 0 0 0 0
6 16 2 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 27 2 0 0 0 0
8 30 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
4.3 InChlKey
WFDXOXNFNRHQEC-GHRIWEEISA-N
4.4 Canonical SMILES
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
4.5 lsomeric SMILES
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
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
