3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.2268 0.6056 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 -0.9254 -1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5568 1.6419 -1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 2.3103 1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1716 -0.9037 -2.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 -1.1993 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 1.4141 3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 0.6626 -2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 -4.2662 1.9376 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7311 1.4591 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 -0.4177 -1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8159 0.8833 -0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3050 1.8453 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6590 0.1707 -1.4368 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2947 1.1505 1.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6679 -0.4067 -0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6832 2.1211 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -1.4826 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 -1.0085 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2118 0.1834 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5983 0.4672 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -1.6143 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 0.1084 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 -2.5751 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 0.5219 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 -2.7192 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -3.1952 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 -0.1086 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 1.4643 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9170 0.2034 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 1.7764 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 1.1460 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5631 0.6868 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5191 0.1590 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8427 2.7198 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 0.8587 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 0.3353 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 -1.2177 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 2.9301 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 2.5579 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 2.2867 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0376 2.7259 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 -1.3462 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 0.7839 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 1.5295 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 -0.1289 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -2.9740 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 1.0251 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -3.2038 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 -0.8532 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 1.9641 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 2.5122 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 -4.4591 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6517 -0.0552 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2664 0.8300 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5150 -0.3752 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5941 1.0301 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 48 1 0 0 0 0
8 23 2 0 0 0 0
9 27 1 0 0 0 0
9 53 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 30 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
4.3 InChlKey
QSLBWGKNSBMTJL-YMTXFHFDSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=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
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
