3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-2.6491 -2.6603 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 1.7415 0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7740 -1.2706 -1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 1.3964 -1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 -1.1291 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 5.0613 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7951 -2.6103 1.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 4.6137 2.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 0.3755 -1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 4.0626 -2.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 0.2550 -0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 -4.3475 2.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 0.9765 3.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 -3.2065 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -3.7524 -0.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3885 1.4290 0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1171 -1.1919 -0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7294 4.3559 -0.1665 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9613 -2.5560 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0596 3.6453 1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0692 -0.9918 -1.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3155 3.3571 -1.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5074 -2.7945 1.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9457 2.6682 1.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6682 -1.3440 -0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2651 2.3768 -0.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3044 -4.1959 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 1.8621 2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -0.9190 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 0.4267 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 -1.9026 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 -1.5304 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -0.1814 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 0.7961 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 -0.6674 0.1875 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2247 -2.0481 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 -2.5577 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 -0.1066 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0152 0.2265 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 0.0764 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2985 0.7428 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6903 0.5928 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1360 0.9259 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -0.3843 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 5.1145 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 -3.3446 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 3.1155 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3204 -1.5869 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 2.8284 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -2.0708 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 3.2004 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 -0.6367 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 2.9160 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -4.9581 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 -4.3611 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 2.5100 3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2018 1.2573 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4903 -1.8251 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 4.4112 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4957 -1.9230 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 5.0795 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8960 0.9183 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 4.5495 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 1.8398 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -0.7379 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7784 -2.7496 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 -2.0311 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 -5.2468 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 0.4660 3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 -3.7843 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 0.0896 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 -0.1659 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6402 1.0004 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3324 0.7330 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8278 1.4884 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 58 1 0 0 0 0
6 18 1 0 0 0 0
6 59 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 20 1 0 0 0 0
8 61 1 0 0 0 0
9 21 1 0 0 0 0
9 62 1 0 0 0 0
10 22 1 0 0 0 0
10 63 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 27 1 0 0 0 0
12 68 1 0 0 0 0
13 28 1 0 0 0 0
13 69 1 0 0 0 0
14 31 1 0 0 0 0
14 70 1 0 0 0 0
15 37 2 0 0 0 0
16 43 1 0 0 0 0
16 75 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 44 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 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 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
36 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 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 43 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12-,15+,16+,18+,19+,21-,22-,23+,24+,26+,27-/m0/s1
4.3 InChlKey
YIVXUBJSZSRYMU-BVOAZBDASA-N
4.4 Canonical SMILES
C1C(OC2=CC(=C(C(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O
4.5 lsomeric SMILES
C1[C@H](OC2=CC(=C(C(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)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
