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
-0.2336 1.3326 -0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -0.4021 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 -0.6784 1.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 0.9459 3.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 3.1485 2.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 4.7037 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3765 0.7329 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7209 1.3740 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2216 -0.1933 -1.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 -0.6920 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 2.8415 -1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 1.1593 -2.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 -4.8329 0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -4.7508 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 -0.0171 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2616 1.9318 -1.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 0.8221 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6483 1.2853 1.8156 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8390 2.8022 1.7599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9835 3.2809 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1471 2.7560 -0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5074 -0.6903 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 -0.1425 0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1128 -0.0008 1.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0727 0.1659 -1.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9688 -0.8149 0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8459 -0.6259 -1.5155 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6838 -1.3648 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 3.4140 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 -1.4099 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 -0.2214 -2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -2.7988 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -2.7555 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 -3.4778 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 -3.5325 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -1.3799 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9233 -2.7145 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -0.5122 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -0.6713 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 0.4657 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3009 0.1471 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 1.2842 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2017 1.1250 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4788 -1.0389 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 1.1929 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 0.8215 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0234 3.3276 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 2.9264 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 2.9637 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 -1.1628 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 -0.3088 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 1.2456 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2737 -1.8695 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -1.7009 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 3.2611 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 4.4905 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 1.3518 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2135 -0.4063 -3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 -0.7695 -3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 2.7064 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 4.9666 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 -3.2923 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5359 0.5015 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3705 1.6321 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3470 -1.1544 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 3.2717 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 -3.2306 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 1.3932 -3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -5.2247 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -1.4416 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 0.6023 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9179 2.0423 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0093 2.5468 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4766 -1.0300 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 -0.8321 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3385 -2.0328 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 28 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 20 1 0 0 0 0
6 61 1 0 0 0 0
7 23 1 0 0 0 0
7 63 1 0 0 0 0
8 24 1 0 0 0 0
8 64 1 0 0 0 0
9 25 1 0 0 0 0
9 65 1 0 0 0 0
10 30 1 0 0 0 0
10 36 1 0 0 0 0
11 29 1 0 0 0 0
11 66 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 69 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 22 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 20 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 29 1 0 0 0 0
21 49 1 0 0 0 0
22 28 2 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 33 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 34 2 0 0 0 0
33 62 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 67 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
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-12(33)6-15(43-28-25(39)23(37)21(35)17(8-30)44-28)19(26(18)41-13)27-24(38)22(36)20(34)16(7-29)42-27/h2-6,16-17,20-25,27-31,33-39H,7-8H2,1H3/t16-,17+,20+,21+,22-,23-,24+,25-,27-,28+/m0/s1
4.3 InChlKey
GVJBNBZWSMBQGX-XVDVOCSHSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO)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
