3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.2842 1.2194 -0.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 -0.7902 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5750 -0.5509 1.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4143 -0.3544 -1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 1.4330 1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 0.5438 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2747 -1.2362 -0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1137 -2.7168 -0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 3.3642 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 -0.4604 0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5649 0.3595 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2907 0.1791 1.4523 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2179 0.6108 -1.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0077 0.4439 0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3684 1.5411 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 -0.7691 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 -1.5658 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 0.0481 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 -0.7280 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -1.5451 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0181 0.0688 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 -0.7075 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 -0.4053 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 0.6684 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9621 -1.8143 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 -1.7320 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 -0.2197 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 1.9376 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 2.1271 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9421 1.0507 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0684 -1.4850 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0653 1.3041 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -0.4686 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -0.3327 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 1.0599 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3920 1.7268 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 1.1192 -3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 2.5168 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3990 -1.0833 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9815 -1.1972 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 1.7796 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -2.2033 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 0.6626 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 -2.1696 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 0.7066 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 -2.7805 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 2.7777 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0188 1.1972 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 -2.0673 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5930 3.3133 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 11 1 0 0 0 0
4 40 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 27 1 0 0 0 0
7 49 1 0 0 0 0
8 26 2 0 0 0 0
9 29 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21?/m1/s1
4.3 InChlKey
RDBPZZVIYGFJKU-XYAYJIHKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)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
