3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
6.4774 -3.1947 0.1677 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 0.5585 0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 2.6172 -0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 -2.2375 -0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 0.0219 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 0.4879 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 1.3936 -0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 -0.8208 0.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6511 1.0671 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 2.1008 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 -0.3474 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 1.6120 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 1.0432 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4235 -1.5278 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 0.1112 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 2.1330 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 1.5640 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 1.7668 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2395 -0.9300 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 -1.6826 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3250 -0.7823 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 2.2131 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 -2.5685 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1384 -2.1165 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4585 -2.4820 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.2861 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 -2.6001 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 -1.3941 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3289 -1.1098 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 1.6329 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 0.6308 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 2.5574 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 1.5466 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7973 -2.0503 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3242 -0.4264 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 3.2393 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 -3.6033 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2355 -1.9677 -2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -2.1591 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4989 -3.5578 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 19 2 0 0 0 0
6 11 2 0 0 0 0
6 18 1 0 0 0 0
7 15 2 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 21 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-16-9-12(19)3-8-15(16)21-17/h3-11H,1-2H3
4.3 InChlKey
YGHJGQYNECSZDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)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
