3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
3.7458 -4.3886 0.5266 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 1.3630 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 0.5625 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8638 -1.7792 -0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9079 0.4549 -0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 1.6990 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 0.5128 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 -0.5475 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 0.0098 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6233 1.9801 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0857 2.9620 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 -0.7522 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 -1.9031 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -0.1446 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 -2.1230 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 -2.6955 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 0.5979 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 0.6787 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9944 0.7152 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 0.6708 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1357 0.7070 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5089 0.5536 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 0.5901 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 0.7251 2.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7930 0.8006 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7706 -0.6658 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2775 -0.5837 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 0.6867 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6954 0.2691 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0720 2.7804 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 1.0987 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6758 2.2731 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 3.7888 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1190 3.2739 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 2.7992 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 -2.3307 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 0.5482 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 -0.9509 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6233 -2.7545 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 1.3754 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 1.1883 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 0.5266 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 0.5623 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 1.5957 3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 0.8157 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 -0.1921 3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6279 0.0914 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2313 0.5445 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 1.8157 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 -1.0788 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 -1.3571 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8414 -1.7070 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 27 1 0 0 0 0
4 52 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
4.2 InChl
InChI=1S/C22H25ClO4/c1-13-14(2)19(7-5-15(13)6-8-20(24)25)26-12-17-10-18(23)9-16-11-22(3,4)27-21(16)17/h5,7,9-10H,6,8,11-12H2,1-4H3,(H,24,25)
4.3 InChlKey
KOHMUAMPZUHGNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1C)OCC2=CC(=CC3=C2OC(C3)(C)C)Cl)CCC(=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
