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
3.0843 0.9470 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 -2.6752 -0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 2.1281 1.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 -0.1912 1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1133 -2.7269 0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 3.9393 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 5.2141 -0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 4.7025 -0.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -5.2362 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 0.6296 -2.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 -2.5859 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -0.0995 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -2.9085 1.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4149 0.8724 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 -0.4060 0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6202 -0.8360 0.3597 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3637 -1.2897 -0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7490 -2.3463 0.5570 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8929 -3.1018 -0.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1537 1.8617 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8186 3.1588 0.4747 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9021 3.9385 -0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5169 4.1325 0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9560 2.7835 0.6192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8782 -0.9882 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9187 -4.6070 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 2.9439 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 -1.6612 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -0.0347 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -1.3736 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 0.2497 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -0.4219 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -2.0652 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 -1.6847 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0384 -0.7558 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 0.0402 -3.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 -0.3288 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4768 -1.2226 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7597 0.9708 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8085 -0.8192 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0913 1.3742 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1157 0.4792 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 -0.4923 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 -0.5068 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 -1.1442 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4520 -2.6069 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 -2.9203 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 1.4684 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 2.9514 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 3.4124 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 4.8383 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 2.1519 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 -4.8581 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9299 -5.0146 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1802 -0.4896 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3841 -2.5033 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 3.4028 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 3.5584 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 1.9683 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 4.6988 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 5.7472 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 5.5420 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4327 0.9943 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -4.8633 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 -2.4561 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 -2.1764 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 0.4756 -4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 -1.0454 -3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 0.2717 -4.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2803 -2.2488 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 1.6924 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6027 -1.5220 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3176 2.3890 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4428 1.7989 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 20 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 18 1 0 0 0 0
5 56 1 0 0 0 0
6 21 1 0 0 0 0
6 60 1 0 0 0 0
7 22 1 0 0 0 0
7 61 1 0 0 0 0
8 23 1 0 0 0 0
8 62 1 0 0 0 0
9 26 1 0 0 0 0
9 64 1 0 0 0 0
10 29 1 0 0 0 0
10 36 1 0 0 0 0
11 28 1 0 0 0 0
11 65 1 0 0 0 0
12 32 1 0 0 0 0
12 35 1 0 0 0 0
13 33 2 0 0 0 0
14 42 1 0 0 0 0
14 74 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 53 1 0 0 0 0
26 54 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 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 37 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 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]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-15(38-2)8-16-18(22(19)34)13(31)7-14(40-16)11-3-5-12(30)6-4-11/h3-8,10,17,20-21,23-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,23+,24-,25+,26-,27+,28-/m0/s1
4.3 InChlKey
UINZSMIFSIQGBZ-KVQGGKNTSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)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]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)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
