3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-4.1438 0.5671 -1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 -2.4942 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0768 0.2280 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 0.9640 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0664 -2.1585 -0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 3.2895 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7652 3.6936 -1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8346 2.4394 1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -5.1577 -0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1284 -1.2772 2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -0.2305 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 -1.9307 -2.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -0.4205 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 0.5802 3.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7659 2.0634 -1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6521 0.7831 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -0.4585 -0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9569 -0.1244 -0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7012 -1.7844 -1.1023 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1394 -1.3290 0.1538 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8037 -2.8866 -0.5365 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1275 1.1960 -0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8134 2.2788 -1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9861 2.9029 -0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8962 1.8278 0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0783 0.7903 1.0137 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3529 -1.0774 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9561 -4.1924 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9506 -0.3554 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 -0.5300 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 -1.3958 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -0.3037 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4080 -1.1680 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0980 -0.6213 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 0.2735 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 0.4662 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 0.1135 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6002 0.2912 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0138 1.1014 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5467 -0.3509 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3741 1.2695 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9070 -0.1830 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3207 0.6272 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7353 2.6835 -2.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 -0.5313 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 0.2046 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5241 -1.6560 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 -1.5650 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 -3.0875 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 1.6433 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1498 1.8684 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6301 3.5877 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4675 1.3442 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5824 1.2456 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 -4.5690 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 -4.0613 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 0.6830 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4160 -0.8874 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7293 0.0012 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2356 -2.2649 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5380 3.6661 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 3.1153 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3381 2.8597 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 -1.4140 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 -5.9784 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7021 -2.0003 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9288 0.1404 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 -2.0846 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1921 0.8940 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2353 1.5794 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2439 -0.9904 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6338 -0.6901 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1556 0.2654 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2264 3.2752 -3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1467 3.3820 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1104 1.9429 -3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 23 1 0 0 0 0
6 61 1 0 0 0 0
7 24 1 0 0 0 0
7 62 1 0 0 0 0
8 25 1 0 0 0 0
8 63 1 0 0 0 0
9 28 1 0 0 0 0
9 65 1 0 0 0 0
10 29 1 0 0 0 0
10 66 1 0 0 0 0
11 30 1 0 0 0 0
11 67 1 0 0 0 0
12 31 1 0 0 0 0
12 68 1 0 0 0 0
13 34 1 0 0 0 0
13 37 1 0 0 0 0
14 35 2 0 0 0 0
15 41 1 0 0 0 0
15 44 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
21 28 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 25 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 69 1 0 0 0 0
37 38 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 70 1 0 0 0 0
40 42 2 0 0 0 0
40 71 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-25(39)27(21(35)17(8-30)42-26)44-28-24(38)23(37)20(34)16(7-29)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1
4.3 InChlKey
HGWRKIOMUDWHHZ-WJRKJMBXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
