3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
8.7705 -4.0514 0.2158 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6831 0.0235 1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 1.3475 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2325 0.3843 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9970 -4.8593 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8701 -2.8663 0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0788 -3.4185 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1629 -4.5012 1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4535 -1.5027 -0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1387 -0.8929 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5056 -1.1463 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5749 -2.9946 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7832 -0.0113 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 -1.0342 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6371 0.7576 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 0.6143 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -0.2768 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9380 -3.5220 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 2.3245 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 3.0011 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3769 2.2346 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 2.9698 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 1.6518 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 2.3450 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3921 -1.7119 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6361 -2.9701 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 2.3174 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0336 1.0202 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -0.7661 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 0.9996 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5031 1.6927 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2550 4.3372 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 4.3060 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 1.6060 -2.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 3.0547 2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 4.9896 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8566 -5.4519 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2344 -0.9481 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5261 -0.9198 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1175 -1.9508 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8204 -3.5485 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4172 -3.2037 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -1.7044 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 1.4220 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 -0.3750 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 1.6795 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 2.9674 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3373 -1.1894 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9933 -1.9665 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0593 -2.7246 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -3.5234 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 1.2746 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 -1.3070 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8485 -0.4503 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 0.5072 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 1.7011 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 4.8848 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 4.8272 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 1.0311 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 2.6139 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 1.1234 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 2.9657 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 2.6287 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 4.1243 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 6.0297 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8746 -5.2312 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5482 -6.1783 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8611 -5.8902 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2232 -5.1177 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 26 1 0 0 0 0
1 37 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 66 1 0 0 0 0
6 18 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 27 1 0 0 0 0
20 32 2 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 27 2 0 0 0 0
22 33 1 0 0 0 0
23 30 1 0 0 0 0
23 34 1 0 0 0 0
24 31 2 0 0 0 0
24 35 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 36 1 0 0 0 0
32 57 1 0 0 0 0
33 36 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
4.2 InChl
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m0/s1
4.3 InChlKey
BZCALJIHZVNMGJ-QHCPKHFHSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C)OCCCS(=O)(=O)C
4.5 lsomeric SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C
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
