3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
7.8883 1.8512 0.0835 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -1.4187 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7199 -2.1258 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 -1.4160 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4403 1.7163 0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1357 0.3401 -1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 0.1695 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -0.2829 0.6233 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3859 -1.5942 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 -0.7681 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 -1.9504 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5004 -0.1957 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5076 0.7717 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 -1.6209 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 -1.7437 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 0.6047 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 -1.7996 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -1.9225 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 -1.0871 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8644 0.0683 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 2.1219 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 1.4199 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 2.4282 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 2.6324 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6242 3.8015 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 0.3192 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 -1.4603 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 0.0628 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0193 -1.3129 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -1.5033 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 -1.7339 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -1.8211 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 -2.0423 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5980 -0.7282 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 2.9110 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 3.4737 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 2.9907 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0575 2.1243 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1947 4.5232 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2456 3.4567 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 4.3090 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 16 2 0 0 0 0
7 13 1 0 0 0 0
7 19 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
4.2 InChl
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1
4.3 InChlKey
PQKBPHSEKWERTG-LLVKDONJSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl
4.5 lsomeric SMILES
CCOC(=O)[C@@H](C)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
