3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-3.9118 -0.2935 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 1.5175 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7922 0.7531 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1969 -1.9084 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 1.7676 1.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 -2.6525 -1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 2.3540 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 0.8203 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 -2.7050 1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 -2.0648 0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5039 2.1318 -1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5489 0.0876 0.4573 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2739 -0.8226 -0.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4399 1.1257 0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8462 -1.3717 -0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0572 0.4762 0.5765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5098 -2.1883 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 1.1294 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 1.5505 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 0.3085 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 0.3249 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 1.1475 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 -0.0945 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 -0.1017 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0320 -0.6683 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4936 0.5192 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 -1.2749 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 -1.6448 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4013 -0.9218 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 1.4627 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6921 1.2133 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2293 0.0236 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 -0.5048 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4383 -0.2624 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5223 1.9051 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -2.0167 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -0.1661 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1686 -3.0548 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 -1.5806 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0040 1.2636 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0511 -2.4179 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4258 2.2535 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -1.8747 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -0.0090 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0167 1.4745 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 -0.7133 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -1.9996 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 2.5426 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 2.3900 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2958 -0.1717 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3066 -2.6434 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4173 1.7976 -1.5309 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 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 48 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 28 2 0 0 0 0
10 29 1 0 0 0 0
10 51 1 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 13 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 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 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21?/m1/s1
4.3 InChlKey
UHNXUSWGOJMEFO-MKJMBMEGSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)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
