3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
4.9709 0.8224 -0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -0.9737 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8092 -1.6974 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7812 1.0902 1.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 -2.6635 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -1.1012 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 3.5482 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -2.0958 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4622 -1.1844 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8843 1.3931 0.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6280 -0.8946 1.0065 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0242 0.5420 0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6150 -1.4427 0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7833 1.4059 0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4666 -0.4590 -0.2233 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5952 -0.4685 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1538 2.8136 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 0.3610 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 0.0020 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -0.4652 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -0.6873 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 -0.6507 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 0.0122 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -1.0245 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3848 0.3823 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 0.0559 -2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1001 -0.8256 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2330 1.3105 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4014 -0.3658 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 1.7703 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 0.9321 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3311 -1.4742 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5258 2.0326 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2304 -0.9647 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6689 0.5414 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1172 -1.6776 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 1.4943 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -0.3583 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -1.5052 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7058 2.7963 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7542 3.3373 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 0.1786 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 1.4366 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5842 0.5472 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 -1.0242 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4359 -1.3167 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2151 1.1006 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 -2.9787 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 -1.5922 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 0.9311 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 0.3538 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 1.9805 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 3.0710 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6962 2.7819 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7562 -2.5246 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8204 -1.4029 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1979 -0.8079 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6911 -2.5004 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5303 2.3292 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9726 2.9291 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6128 1.3459 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 46 1 0 0 0 0
4 12 1 0 0 0 0
4 47 1 0 0 0 0
5 13 1 0 0 0 0
5 48 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 17 1 0 0 0 0
7 53 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
9 29 1 0 0 0 0
9 32 1 0 0 0 0
10 31 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12-,17+,19+,20-,21+,23+/m0/s1
4.3 InChlKey
SXHOGLPTLQBGDO-ZVSSUSCDSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC
4.5 lsomeric SMILES
COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)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
