3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-6.4025 -0.1562 -1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 -1.9865 0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3530 -1.3183 0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 -2.9636 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 1.0537 -2.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 1.2867 1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 2.0668 2.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5094 0.6330 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0041 3.4366 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 -0.5383 -0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1726 0.5637 -1.2980 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6350 -1.8437 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -0.9955 -1.6685 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4256 0.3589 -2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 1.9497 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0971 -1.4778 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 -1.7538 -0.8527 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1819 -1.8934 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 -0.7246 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -2.0021 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 -1.4163 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3740 0.5291 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -2.4119 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 -2.4653 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 2.3451 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 -1.1144 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 2.0237 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 -0.1961 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 3.0316 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 -1.4432 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3282 0.3932 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 2.3886 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6576 3.3969 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 -0.8538 -1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2716 0.0644 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 3.0753 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 -3.4174 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 1.5674 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.8078 2.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 -0.2291 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2926 0.4725 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7746 -2.0207 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 -2.6963 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 -1.3512 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 1.2777 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -0.3841 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8789 2.0108 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 2.7062 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -2.7626 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 -1.0115 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 0.8797 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 0.9332 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -2.7561 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 1.5070 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 0.0332 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 3.2852 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -2.1552 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 2.0108 -2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6762 -1.1186 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 3.9335 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 -2.5983 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 -3.7775 4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 -4.2635 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0264 0.2870 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 3.8912 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 2.2958 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 0.6777 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 2.0375 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 0.7792 3.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 0.6725 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 0.0017 2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 37 1 0 0 0 0
5 22 1 0 0 0 0
5 58 1 0 0 0 0
6 31 1 0 0 0 0
6 38 1 0 0 0 0
7 32 1 0 0 0 0
7 39 1 0 0 0 0
8 35 1 0 0 0 0
8 64 1 0 0 0 0
9 36 1 0 0 0 0
9 65 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 25 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
20 24 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 32 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
29 56 1 0 0 0 0
30 34 2 0 0 0 0
30 57 1 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3
4.3 InChlKey
YMWGUENGTNUIRA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4C(COC4=O)CC5=CC(=C(C=C5)O)OC
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
