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
7.5492 1.1435 0.1942 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2876 -0.3647 -0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 -1.5396 0.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -1.9703 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9914 2.2939 1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1992 0.0367 1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 0.1779 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 0.9973 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9175 -0.4341 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 0.6145 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -0.7613 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 -1.5625 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -1.0910 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 -1.2595 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 -0.6699 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -1.6665 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1570 -1.0768 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2985 -0.3390 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 1.8727 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 1.6399 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 0.9227 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 2.0081 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6777 1.0279 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 1.5484 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 -1.3326 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 -0.2931 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 -2.0548 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -1.0086 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9054 -1.1926 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 2.7203 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9877 1.1288 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 1.5667 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 2.6954 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 2.9812 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6789 2.3070 1.7823 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
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)
4.3 InChlKey
MPPOHAUSNPTFAJ-UHFFFAOYSA-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
-
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
