3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
6.6849 -4.5530 -0.5365 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5937 -1.8878 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4716 -0.0985 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 2.2829 -1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 2.1365 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 2.4856 0.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 0.2870 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 0.2515 0.9747 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2254 -1.5436 0.7460 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4824 -1.7060 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1567 -2.8639 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8507 -2.5800 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6527 -0.1400 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 1.1125 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 1.0140 -0.9987 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0372 0.6532 -2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 2.3326 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.9700 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 2.7463 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 2.4345 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 2.0209 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 2.7972 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 -0.8168 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 -0.8348 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9938 1.3631 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 -1.9607 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2711 -1.9958 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2925 1.3457 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 -3.1174 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7289 -3.1352 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4608 -2.2687 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2683 -1.8953 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1190 -0.8155 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2279 -2.9365 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6844 -3.8052 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6055 -1.9212 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7872 -3.4912 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3763 0.5733 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4018 0.1424 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9752 0.2327 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 -0.3290 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 0.6453 -3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7357 1.3929 -2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 1.6549 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1041 3.0294 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 1.7400 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 3.1211 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 -1.9602 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 -2.0088 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7614 2.2035 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9657 -3.9912 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 2 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 24 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
oxolan-2-ylmethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1
4.3 InChlKey
BBKDWPHJZANJGB-IKJXHCRLSA-N
4.4 Canonical SMILES
CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl
4.5 lsomeric SMILES
C[C@H](C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl
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
