3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
4.4659 0.0176 -0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 -2.4669 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 1.5704 1.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9110 -2.5327 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -0.1935 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 -4.6832 -1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8417 2.0650 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 3.5806 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 4.5001 -0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -4.5498 -0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 1.6000 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 -1.6256 1.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 0.5649 -0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 -2.1225 2.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9169 1.0724 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -1.2210 0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6143 -2.3744 -0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8556 -3.6903 -0.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9934 0.7378 0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4029 -1.2002 -0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1960 1.5665 0.2980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3790 -3.5179 -0.8345 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7562 2.7314 -0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6529 3.5478 0.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5160 2.6227 0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5775 -4.7860 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4593 3.3707 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -0.0211 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4889 -0.7488 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 0.8858 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8580 -0.5630 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 1.0687 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 0.3422 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -1.3147 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 -1.0416 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 -0.1487 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 2.5052 -2.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 0.1718 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8277 0.6959 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4516 -0.0496 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1513 0.9986 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7753 0.2531 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6251 0.7771 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7308 1.6053 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 -1.3601 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -2.1507 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 -4.0400 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 0.0484 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -0.9403 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9244 0.9514 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2614 -3.2674 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 2.3550 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 4.1069 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 2.1844 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 -5.0414 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 -5.6320 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 2.6821 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 4.1631 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 3.8157 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7999 -2.7044 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3403 -4.3882 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1665 1.3002 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5559 3.0359 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 4.0137 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -5.3666 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 1.7570 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 -2.0790 2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0150 -1.5852 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 2.9869 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 3.3018 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 1.9803 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4745 0.8799 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8026 -0.4593 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7565 1.4039 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1390 0.0781 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8542 0.8892 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3559 2.5739 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7252 1.7809 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 60 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 61 1 0 0 0 0
7 21 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 24 1 0 0 0 0
9 64 1 0 0 0 0
10 26 1 0 0 0 0
10 65 1 0 0 0 0
11 30 1 0 0 0 0
11 37 1 0 0 0 0
12 29 1 0 0 0 0
12 67 1 0 0 0 0
13 33 1 0 0 0 0
13 36 1 0 0 0 0
14 34 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
32 66 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 68 1 0 0 0 0
36 38 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 72 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 43 1 0 0 0 0
42 75 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C29H34O15/c1-11-20(32)23(35)25(37)28(40-11)44-27-24(36)21(33)18(10-30)42-29(27)43-26-17(39-3)9-16-19(22(26)34)14(31)8-15(41-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-25,27-30,32-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,27+,28-,29-/m0/s1
4.3 InChlKey
HFNIATQIKQCDMZ-VHVDPMTKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)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
