3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.0215 1.6177 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5426 0.5518 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 3.5688 1.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 2.1380 -1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 2.4404 2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 2.1834 -3.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 -1.5478 -0.3151 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.2496 2.3781 1.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6097 -0.8874 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -2.4335 -2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 -4.6807 1.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 -4.3520 -0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 3.3637 0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8626 3.1825 -0.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3281 2.1426 1.4209 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4425 2.8067 -1.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9572 1.7766 0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3500 2.5318 -2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 0.1496 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -1.1393 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 0.8889 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 0.4463 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 -0.7561 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -1.9846 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 1.1988 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 -1.2038 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -2.9448 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 -1.8105 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 0.7482 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 -0.4512 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -2.6075 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 -3.7417 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -3.5730 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 4.2616 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 4.0945 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 1.2879 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7359 3.6074 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 2.5758 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 1.6928 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 3.4140 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2224 3.8062 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 1.2916 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 2.5531 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 1.4053 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 1.8165 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -2.1408 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -3.0728 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 -1.0608 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3335 1.3337 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3752 2.7960 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4438 -1.7320 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -3.0669 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 -4.6535 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 -4.9606 0.4592 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 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 20 2 0 0 0 0
7 23 1 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 30 1 0 0 0 0
9 51 1 0 0 0 0
10 31 1 0 0 0 0
10 52 1 0 0 0 0
11 32 1 0 0 0 0
11 53 1 0 0 0 0
12 33 1 0 0 0 0
12 54 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 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
M CHG 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18+,19-,21-/m1/s1
4.3 InChlKey
XENHPQQLDPAYIJ-YXRUOGEQSA-O
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[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
