3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-6.8322 0.5615 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -1.3182 -2.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 -1.3313 0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -4.0924 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4959 1.4958 -1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 3.8494 -0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 3.2886 1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1519 1.8500 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7202 2.0911 -1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5776 1.9426 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0264 2.7431 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4720 2.4725 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5402 2.8710 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8288 2.6665 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7607 -0.2872 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -0.3756 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3879 -1.0517 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 -1.2399 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -2.0102 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 -1.9160 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 -2.9185 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 -2.4914 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 -0.7935 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 0.6123 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -1.1924 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 -1.7047 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -3.4136 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -3.0147 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 1.5718 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8279 -1.9976 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0053 -1.0736 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1140 -0.2298 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 0.6012 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1644 0.5948 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 -1.0778 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0816 -0.2290 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 2.9704 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1574 1.5766 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 2.1373 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7700 2.2630 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5741 3.7418 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0987 3.4397 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5472 1.7905 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8946 3.8452 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0562 2.1032 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4522 1.7751 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3709 3.5141 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3543 0.2151 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 -0.9807 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 -2.5110 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 0.6367 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 0.9787 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -0.4650 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -4.4397 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 -3.7655 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 1.2265 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 1.6137 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1099 -2.9046 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 -2.2925 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5703 -1.9707 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -0.2203 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 -1.7409 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8347 -0.2239 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1434 2.8019 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 4.7555 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 60 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 37 1 0 0 0 0
6 65 1 0 0 0 0
7 37 2 0 0 0 0
8 38 2 0 0 0 0
9 38 1 0 0 0 0
9 64 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 37 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 34 2 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
35 36 2 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5-(4-cyclopentyloxy-2-hydroxybenzoyl)-2-[(3-oxo-1,2-benzoxazol-6-yl)methoxy]phenyl]propanoic acid
4.2 InChl
InChI=1S/C29H27NO8/c31-24-15-21(37-20-3-1-2-4-20)8-10-22(24)28(34)19-6-11-25(18(14-19)7-12-27(32)33)36-16-17-5-9-23-26(13-17)38-30-29(23)35/h5-6,8-11,13-15,20,31H,1-4,7,12,16H2,(H,30,35)(H,32,33)
4.3 InChlKey
DALCQQSLNPLQFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)OC2=CC(=C(C=C2)C(=O)C3=CC(=C(C=C3)OCC4=CC5=C(C=C4)C(=O)NO5)CCC(=O)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
