3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
4.6708 0.8201 -0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -0.9789 -0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7565 -1.6852 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9089 1.1274 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9683 -2.6269 0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 3.5564 -0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -2.0633 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5580 1.1032 -1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5538 0.4054 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 1.4826 0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6134 -0.8645 0.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9397 0.5534 0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4085 -1.4322 -0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6827 1.4267 0.1854 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2456 -0.4402 -0.1073 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9597 2.8121 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 -0.6349 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 -1.5143 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 0.5970 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -1.1587 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 0.0722 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 0.9548 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 0.4249 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -0.5768 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 -0.3337 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -1.7147 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3215 0.2992 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 0.5055 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 -0.7400 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2276 0.1071 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4903 -0.5194 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7564 1.0356 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 -0.8900 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3817 0.5020 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6998 -1.7074 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2900 1.5546 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8803 -0.3307 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3027 2.7545 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 3.3595 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5062 -1.2907 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2796 1.9103 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -2.9554 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 3.0667 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -2.4736 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 1.3265 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 1.9200 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3662 -2.5111 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 0.6218 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 -1.2316 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 -0.8311 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5157 0.4707 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1262 2.0542 -0.3617 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 17 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 30 1 0 0 0 0
9 32 1 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 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 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17-,19-,20+,21-,22-/m1/s1
4.3 InChlKey
GWACEFYEIOPAJV-MIUGBVLSSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
