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
-0.8051 -2.0878 0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -0.3288 1.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 -4.5007 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 -5.1555 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8256 -1.6238 0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 2.8652 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2651 -2.6537 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -0.0492 2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 1.6101 1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 0.9545 -2.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9661 1.7809 1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6922 1.8186 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -3.5416 -0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1606 -4.1806 -0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6111 -2.3374 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9233 -3.1187 -0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4365 -1.3900 0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4794 2.0878 1.0014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3297 -3.6971 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 2.7662 -0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2751 0.7566 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 0.8445 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 1.7564 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 1.6681 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 2.1516 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 1.7740 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 1.3818 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 1.4921 -1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 1.7698 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 1.7926 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 1.7842 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 1.8070 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 1.8028 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8454 -3.2602 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -4.7047 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 -2.6620 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 -2.6614 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 -0.9669 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 2.7813 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -4.1063 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 -4.4789 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 3.8061 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 -4.7812 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -4.6938 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -1.3175 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 2.2829 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 1.0747 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 -3.0424 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 1.7629 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 1.7923 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6122 1.3342 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 1.1177 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 1.8205 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 1.7659 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7532 1.8304 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 19 1 0 0 0 0
7 48 1 0 0 0 0
8 22 2 0 0 0 0
9 24 1 0 0 0 0
9 51 1 0 0 0 0
10 28 1 0 0 0 0
10 52 1 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 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 25 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 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
(4aS,8aS)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8a-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,12-15,17-18,21-27,29-30H,6H2/t12-,13+,14+,15+,17-,18+,21-/m0/s1
4.3 InChlKey
FYVONLHBHGGAAJ-BBLQTZGISA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)[C@H]3[C@@H](O2)C=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
-
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
