3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.8429 -0.7370 -0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6542 2.7737 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9823 1.7268 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3483 -0.2800 0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2714 0.6916 -0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -2.8820 -1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9118 -1.3419 0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8554 2.6217 -1.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 -2.4481 1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -2.3397 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8597 1.6019 1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5040 0.4405 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 0.6255 -0.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9844 1.3919 0.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5076 1.2471 0.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9330 -0.2144 0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2620 -0.8624 -0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8886 0.6211 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5847 -2.3500 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -0.3830 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 -0.3753 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 1.6299 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 0.6208 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9279 -0.5616 -0.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4501 -1.1875 0.9931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2046 1.6328 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -1.4015 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 -0.2912 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 0.5396 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 -0.8750 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 0.7877 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -0.6269 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1624 0.2045 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7474 1.0743 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 1.0413 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 1.8641 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6778 -0.7570 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 -0.3840 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2283 -2.8952 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 -2.5255 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 3.2284 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7881 2.6781 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 -1.2358 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5831 0.1908 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -0.5510 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 2.4163 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 -2.7173 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -1.0509 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 3.2289 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -2.7760 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 1.0090 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8313 -1.5249 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2526 -1.0841 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7109 1.9581 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7841 0.7197 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 20 1 0 0 0 0
7 48 1 0 0 0 0
8 22 1 0 0 0 0
8 49 1 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 27 2 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 26 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-27,29-31H,5H2/t11-,14-,17+,18+,19-,20-,21+/m1/s1
4.3 InChlKey
OSFCFXQMAHURHU-FWCPWLSYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)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
