3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-2.5607 2.1848 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 5.7309 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 -1.3530 -4.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -4.0144 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 -3.0793 -0.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7683 -2.1161 1.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7547 -0.5727 0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 -3.1707 2.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 0.3721 -0.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3445 0.7536 -0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3742 1.7206 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 2.6902 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -0.7059 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 -0.0162 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9169 2.0803 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 4.0392 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 3.4383 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1194 -1.8769 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -0.5298 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 4.4117 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9239 -1.2080 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 0.4666 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 1.1010 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 -1.5247 -2.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 -2.8718 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 -1.9171 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 -0.2424 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -2.6957 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 -1.4343 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 0.9526 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -0.0281 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 6.6708 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -1.1490 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 0.1658 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4174 -1.5536 2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4608 -0.7611 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7844 -2.0758 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1106 -1.8819 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 0.0674 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 0.5916 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 4.7345 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 3.7628 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -2.0157 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1544 0.3834 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 -1.5842 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 1.3871 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 0.4754 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 0.1914 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -3.4709 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 1.6057 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 -0.4883 -4.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -3.9639 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 7.6692 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 6.6345 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 6.5492 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 -3.2567 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -1.3379 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7632 1.0391 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7485 -1.5121 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2403 -2.2251 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8637 -0.5800 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8710 -2.6046 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8167 0.2508 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -3.1484 2.5516 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 24 1 0 0 0 0
3 51 1 0 0 0 0
4 25 1 0 0 0 0
4 52 1 0 0 0 0
5 26 1 0 0 0 0
5 56 1 0 0 0 0
6 29 1 0 0 0 0
6 35 1 0 0 0 0
7 36 1 0 0 0 0
7 63 1 0 0 0 0
8 37 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 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 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 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 25 1 0 0 0 0
18 43 1 0 0 0 0
19 24 2 0 0 0 0
19 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
22 27 2 0 0 0 0
22 46 1 0 0 0 0
23 30 2 0 0 0 0
23 47 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 48 1 0 0 0 0
28 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 37 1 0 0 0 0
33 57 1 0 0 0 0
34 36 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C30H26O8/c1-36-24-11-17(4-3-16-7-20(31)13-21(32)8-16)28-27(15-24)38-30(18-5-6-26(37-2)25(35)12-18)29(28)19-9-22(33)14-23(34)10-19/h3-15,29-35H,1-2H3/b4-3+/t29-,30+/m0/s1
4.3 InChlKey
GWNCSUPBMBWFFK-NRNDYIJXSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C(C3=C(C=C(C=C3O2)OC)C=CC4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H](C3=C(C=C(C=C3O2)OC)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O
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
