3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-1.8592 -2.1655 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9165 -2.0127 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1998 0.2336 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7629 3.1961 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 2.1462 -1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 -3.2784 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1386 -2.1578 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 -3.2323 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 -0.9397 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 -1.9245 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 -0.6304 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 1.4092 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 2.6283 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 0.5010 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 -0.5510 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 1.7115 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 0.6595 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 1.7908 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 2.6160 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 -3.2184 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -4.2124 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 -3.0701 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0089 -2.1130 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 -4.0832 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1274 -3.2738 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 -0.9620 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -0.9321 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -1.9948 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -2.7644 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 1.4519 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 1.3877 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 3.5525 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9681 2.6193 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 0.4530 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7874 -1.4245 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 2.5926 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 0.7217 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 2.7334 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 3.1852 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
4.2 InChl
InChI=1S/C14H20O5/c15-14(16)6-7-17-8-9-18-10-11-19-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,15,16)
4.3 InChlKey
QCNCDLBZNNIXAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCCOCCOCCC(=O)O
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
