3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-1.3856 -0.8089 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 1.4573 1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -3.7475 2.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0164 -1.5590 2.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 0.8685 3.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -2.7626 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 2.0789 -0.7722 O 0 3 0 0 0 0 0 0 0 0 0 0
0.4382 -4.3621 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 1.2483 3.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 2.0488 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 0.1741 -3.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 2.6975 -4.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 -3.2856 -2.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8905 -4.6590 -2.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 -2.4208 1.5605 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5946 -1.4279 2.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5737 -2.1622 1.2803 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2258 0.0087 2.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7417 0.1302 1.8743 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0430 -3.0641 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 1.6478 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 1.9741 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 1.5056 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 1.6536 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 -3.4916 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 1.9244 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 2.1611 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 1.5155 2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -3.0540 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 2.0570 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 1.0699 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 3.4265 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 1.6496 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 1.9193 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4191 1.2462 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 3.6028 -2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 2.5128 -3.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -3.7731 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 -2.3345 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 -1.6761 3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 -2.3387 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 0.3550 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 -0.0523 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 -4.1201 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -2.8750 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1162 -4.3590 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3659 -1.3258 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.7690 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 1.2958 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 -1.9885 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -3.2116 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 2.2689 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 0.0821 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0813 4.2813 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 1.5421 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9061 4.5950 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 0.7690 3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1076 2.2336 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 0.4781 -4.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 3.6363 -4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 -3.7320 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 46 1 0 0 0 0
4 16 1 0 0 0 0
4 47 1 0 0 0 0
5 18 1 0 0 0 0
5 48 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 22 2 0 0 0 0
7 26 1 0 0 0 0
8 25 2 0 0 0 0
9 28 1 0 0 0 0
9 57 1 0 0 0 0
10 34 1 0 0 0 0
10 58 1 0 0 0 0
11 35 1 0 0 0 0
11 59 1 0 0 0 0
12 37 1 0 0 0 0
12 60 1 0 0 0 0
13 38 1 0 0 0 0
13 61 1 0 0 0 0
14 38 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 38 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 34 1 0 0 0 0
30 52 1 0 0 0 0
31 35 1 0 0 0 0
31 53 1 0 0 0 0
32 36 2 0 0 0 0
32 54 1 0 0 0 0
33 34 2 0 0 0 0
33 55 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 56 1 0 0 0 0
M CHG 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1
4.3 InChlKey
ROQLTZUOXIQBDO-JZWLZXDTSA-O
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)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
