3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-2.9738 2.1257 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 5.9330 0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3524 -3.3684 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -3.7267 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 -1.0728 -4.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 -2.5311 2.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7513 -2.6052 1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2388 -1.9939 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 0.4533 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6557 0.7188 -0.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7003 1.8518 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 2.7363 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -0.5529 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6901 -0.1511 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5881 2.3215 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 4.1061 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 3.7028 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 -0.3461 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 -1.6888 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 4.5895 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 -1.3732 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 0.2687 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7149 1.4328 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -2.6179 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -1.2753 -2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -2.1758 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 -0.5337 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 -2.4111 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 -1.7559 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 1.3900 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 0.5015 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 6.7813 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 -0.6459 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 0.8079 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7036 -3.7228 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -1.4872 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3291 -0.0331 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 -1.1808 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 -2.4716 3.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 0.1321 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 0.5630 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 4.7302 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 4.1126 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 0.5384 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 -1.8577 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 -1.6480 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 1.2115 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 0.7831 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6806 -0.1958 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5158 -3.1352 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 2.0644 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 -4.2571 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1086 -1.8118 -4.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 6.6315 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 6.6728 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 7.8142 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8232 -2.0814 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 -0.9274 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3849 1.6988 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0982 -4.6984 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 -3.8464 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 -3.0198 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2960 0.2177 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0169 -1.6236 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 -3.4475 3.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 -1.7568 3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 -2.1520 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 26 1 0 0 0 0
3 35 1 0 0 0 0
4 24 1 0 0 0 0
4 52 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 38 1 0 0 0 0
8 64 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
18 25 1 0 0 0 0
18 44 1 0 0 0 0
19 24 2 0 0 0 0
19 45 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
22 47 1 0 0 0 0
23 30 2 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 36 1 0 0 0 0
33 58 1 0 0 0 0
34 37 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 63 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C31H28O8/c1-36-23-13-18(6-4-17-5-8-24(34)26(10-17)37-2)29-28(16-23)39-31(19-7-9-25(35)27(14-19)38-3)30(29)20-11-21(32)15-22(33)12-20/h4-16,30-35H,1-3H3/b6-4+/t30-,31+/m0/s1
4.3 InChlKey
YPINWBUQDZTXDV-XKLXBFOWSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(C(OC2=C1)C3=CC(=C(C=C3)O)OC)C4=CC(=CC(=C4)O)O)C=CC5=CC(=C(C=C5)O)OC
4.5 lsomeric SMILES
COC1=CC(=C2[C@@H]([C@H](OC2=C1)C3=CC(=C(C=C3)O)OC)C4=CC(=CC(=C4)O)O)/C=C/C5=CC(=C(C=C5)O)OC
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
