3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
6.4641 1.1773 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 -1.6661 -0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 -0.1269 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9795 -0.0413 -2.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0716 1.1886 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 -1.6221 -1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2674 2.6357 2.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 2.6319 -0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -4.1184 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9957 2.3700 -1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1221 1.3712 0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3637 -0.1165 -1.1164 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6866 1.1731 -0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8548 -0.2966 -1.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8547 1.2757 0.9190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8147 0.5756 -0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1192 -0.0845 0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9421 -0.2768 -0.7105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7847 -0.4878 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 -1.7316 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0731 2.6079 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 1.7539 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 0.1657 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -0.3878 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 -2.9097 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -1.5667 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 -2.8196 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 -0.3954 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0349 1.0754 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8898 -0.3363 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 -1.4946 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 -0.4267 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3110 1.4829 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1659 0.0715 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8765 0.9810 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 -5.2776 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3460 2.8342 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6274 0.8114 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8087 -0.9843 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4976 2.0370 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4694 0.3858 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1114 0.4712 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 0.9191 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 -0.8902 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 -0.2614 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7670 3.4444 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1189 2.7401 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 2.3202 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 1.4374 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 0.5948 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5915 0.7116 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2470 0.4334 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9181 -2.2447 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 -3.6973 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 0.3975 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -1.3502 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5463 1.4293 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3501 -1.0371 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 -2.3933 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 0.4834 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4188 3.4927 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 3.3751 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5406 -0.3575 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6933 -5.3444 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1228 -6.1513 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -5.3227 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0321 3.5319 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1630 2.0182 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4356 3.3968 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6268 1.2307 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0212 1.1044 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7470 -0.2747 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 51 1 0 0 0 0
5 13 1 0 0 0 0
5 52 1 0 0 0 0
6 14 1 0 0 0 0
6 53 1 0 0 0 0
7 21 1 0 0 0 0
7 61 1 0 0 0 0
8 22 1 0 0 0 0
8 62 1 0 0 0 0
9 25 1 0 0 0 0
9 36 1 0 0 0 0
10 33 1 0 0 0 0
10 37 1 0 0 0 0
11 35 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 54 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
30 34 2 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 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
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H34O11/c1-33-18-7-6-15(11-19(18)34-2)25-17(12-28)16-9-14(10-20(35-3)26(16)38-25)5-4-8-36-27-24(32)23(31)22(30)21(13-29)37-27/h4-7,9-11,17,21-25,27-32H,8,12-13H2,1-3H3/b5-4+/t17-,21-,22-,23+,24-,25+,27-/m1/s1
4.3 InChlKey
XANQOACQMNIJQL-ZFNUXFBTSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C(C3=C(O2)C(=CC(=C3)C=CCOC4C(C(C(C(O4)CO)O)O)O)OC)CO)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CO)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
