3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-7.5579 1.1541 -0.0841 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 -0.5736 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -1.5580 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9754 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 2.7721 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 1.3310 1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7700 0.2278 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 0.6286 -0.6031 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9295 -0.4283 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 0.6621 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.9199 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -1.6235 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -1.0807 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 -1.0475 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 -1.1474 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -1.4029 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0804 -1.5027 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -0.3467 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6203 1.9518 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 0.2721 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 0.9469 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 2.0747 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3788 1.5855 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 1.1279 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 -0.8710 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 -1.0613 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 -1.5021 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 -1.6818 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 -1.2334 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 2.8324 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6571 -0.1771 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0467 1.1537 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 -0.4639 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 3.0722 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1254 3.3840 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 23 1 0 0 0 0
5 35 1 0 0 0 0
6 23 2 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 21 2 0 0 0 0
18 29 1 0 0 0 0
19 22 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
4.2 InChl
InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1
4.3 InChlKey
MPPOHAUSNPTFAJ-SECBINFHSA-N
4.4 Canonical SMILES
CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl
4.5 lsomeric SMILES
C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)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
