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
-1.6183 -1.0394 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 -0.2528 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 1.1964 1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 2.6938 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 3.0459 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 -1.4283 -0.7092 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -1.0293 -0.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 3.0075 -0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 -0.5553 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -1.4479 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 0.8782 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 -0.9853 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -2.8010 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 -2.3385 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -3.2464 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3547 -1.0304 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 1.8497 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1566 1.3751 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -0.6237 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 -0.6436 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2552 -0.2864 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 0.8205 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 -1.4545 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9242 0.7582 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2231 -1.5166 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6846 -0.4104 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -1.4037 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2149 2.0084 2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 2.8316 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 2.0283 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 -0.2893 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -3.5149 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 -2.6853 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -4.2999 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 0.7571 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 -0.3092 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 -2.3184 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2985 1.6116 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8154 -2.4263 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6362 -0.4590 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -1.7172 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 2.7759 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 1.3643 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 2.4650 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3673 2.5022 -2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 2.2769 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 3.8912 -1.7892 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 (Z)-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-LGMDPLHJSA-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
