3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
3.2409 -1.1166 -0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 0.1991 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5462 -0.8789 1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -0.1005 1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8441 0.8435 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1638 2.5005 -1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 -0.3727 -3.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 2.2510 -3.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 1.8628 1.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1693 0.0025 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -2.5936 -2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 0.0813 -2.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 -0.1077 1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 -2.8064 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 -3.5629 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3745 -4.7660 1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 5.8899 1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 0.6763 -0.9432 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3524 1.3545 -1.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2455 -0.5926 -1.7727 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0904 1.8242 -2.0990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7208 0.5774 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0086 0.6619 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7648 -0.9744 -1.8364 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0615 0.6944 -2.1854 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2785 0.1031 0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9092 -0.3829 -0.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5542 -2.3008 -2.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 1.1716 -2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -1.8263 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 -0.5375 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -1.4499 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 -2.4224 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 0.2978 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1742 -1.9983 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 -3.1778 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5615 -3.7769 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 -4.1510 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 1.7629 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 2.5057 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 2.4098 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 3.8921 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 3.7963 2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 4.5374 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1156 1.5603 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 0.6935 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8279 -1.4148 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 2.6883 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2631 -0.0909 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 1.4026 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 -0.2026 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 -0.1354 -2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 0.8674 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2774 -1.2246 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 -3.1191 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 -2.2717 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 1.5306 -3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 1.9685 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1627 0.0772 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3515 2.9260 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6663 -0.1111 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 2.7639 -3.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 2.4691 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 -0.6602 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 -1.8815 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 -0.2266 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1599 -5.2053 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 2.0194 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 1.8457 3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2440 -4.5336 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -4.3905 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9091 4.4579 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6333 4.2932 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 6.2395 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
3 30 1 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 19 1 0 0 0 0
6 60 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 22 1 0 0 0 0
9 63 1 0 0 0 0
10 23 1 0 0 0 0
10 64 1 0 0 0 0
11 28 1 0 0 0 0
11 65 1 0 0 0 0
12 29 1 0 0 0 0
12 66 1 0 0 0 0
13 32 1 0 0 0 0
13 34 1 0 0 0 0
14 35 2 0 0 0 0
15 36 1 0 0 0 0
15 70 1 0 0 0 0
16 37 1 0 0 0 0
16 71 1 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 36 2 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 33 2 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 39 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 68 1 0 0 0 0
41 43 2 0 0 0 0
41 69 1 0 0 0 0
42 44 2 0 0 0 0
42 72 1 0 0 0 0
43 44 1 0 0 0 0
43 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
4.2 InChl
InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1
4.3 InChlKey
VMOKZQAQPBUNRW-PXJYGDGDSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
