3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-3.1021 -0.0514 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 1.6448 1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 -2.6729 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6247 -0.6842 1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 2.7599 1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 2.2006 -1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 -1.0656 -1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5382 4.3058 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.0196 -1.8367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 -2.9784 2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -0.9990 0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 0.0373 -2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4364 2.8193 0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1948 0.7213 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -1.2740 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7545 -1.7259 0.6693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3750 -2.3722 0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6747 0.9952 0.9495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7580 1.9950 0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5445 2.9391 -0.6825 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0955 -2.1771 -0.7537 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7397 3.5355 0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5844 2.4301 0.7114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0630 -3.1842 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -1.9954 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7305 3.0056 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 -1.3242 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -2.3228 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 -0.9830 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1696 -1.9803 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 -1.3089 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 -0.2766 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 0.0365 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -0.3253 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1818 -0.0465 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6466 1.2685 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0643 -1.0993 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9939 1.5310 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4117 -0.8369 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8765 0.4782 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -1.1417 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9105 -2.5742 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -3.3007 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 0.5781 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 1.4525 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 3.7525 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 -2.6050 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 4.2066 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 1.7834 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -4.1302 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -3.3988 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 3.5881 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 3.6457 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2933 2.1988 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5371 -1.0055 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4766 3.3707 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 1.8563 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -1.3952 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 4.9913 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -2.2329 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -0.5160 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 -3.1180 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 0.5528 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 2.0938 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7186 -2.1302 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0884 -1.6665 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 3.4123 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6517 -0.1251 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 19 1 0 0 0 0
5 56 1 0 0 0 0
6 20 1 0 0 0 0
6 57 1 0 0 0 0
7 21 1 0 0 0 0
7 58 1 0 0 0 0
8 22 1 0 0 0 0
8 59 1 0 0 0 0
9 27 1 0 0 0 0
9 61 1 0 0 0 0
10 28 1 0 0 0 0
10 62 1 0 0 0 0
11 31 1 0 0 0 0
11 34 1 0 0 0 0
12 32 2 0 0 0 0
13 38 1 0 0 0 0
13 67 1 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C26H28O14/c1-8-19(32)22(35)23(36)26(38-8)40-25-20(33)14(31)7-37-24(25)18-13(30)6-16-17(21(18)34)12(29)5-15(39-16)9-2-3-10(27)11(28)4-9/h2-6,8,14,19-20,22-28,30-36H,7H2,1H3/t8-,14-,19-,20-,22-,23+,24-,25-,26-/m0/s1
4.3 InChlKey
KWYUKTMFRNMTME-KNFRMWTGSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](CO[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
