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
5.4247 0.2521 -1.9042 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 -0.2114 -0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 0.1032 -1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 1.4447 2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 2.3066 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 0.2287 0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 0.4575 0.4164 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4885 -0.6610 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3007 -1.0683 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9575 0.7273 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -1.5441 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 -2.3887 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -2.8643 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 -3.2866 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 1.1653 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 1.6698 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 0.0129 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 0.0005 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 0.2323 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 0.4418 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9244 0.3767 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 2.6052 2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 -1.2296 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 -2.7380 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4388 -3.5638 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 -4.3153 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 2.6990 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 -0.1787 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 0.6207 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9060 0.7283 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 -0.5537 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 1.1149 -3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 3.4023 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 2.9573 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 2.3463 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 15 2 0 0 0 0
6 17 1 0 0 0 0
6 20 2 0 0 0 0
7 19 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+
4.3 InChlKey
YRYZZSRRDCTETP-DHZHZOJOSA-N
4.4 Canonical SMILES
COC=C(C1=CC=CC=C1OC2=CC(=NC=N2)Cl)C(=O)OC
4.5 lsomeric SMILES
CO/C=C(\C1=CC=CC=C1OC2=CC(=NC=N2)Cl)/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
