3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-3.8245 0.1542 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 2.4569 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 -1.8549 1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 0.1346 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 2.4611 1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 4.9157 0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 -2.3937 2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6484 -3.1091 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 -3.9477 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 4.7247 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 -0.3238 -1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 0.1007 -4.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 -0.0989 1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4414 -0.9752 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 1.2106 0.6783 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7609 2.5114 0.7681 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8362 3.7178 0.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8942 -0.8820 1.2290 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8193 1.3282 -0.3295 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2686 -1.5467 1.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7179 3.6902 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4289 -2.3718 -0.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2603 -3.3422 -0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9276 -2.5892 -0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7156 4.8197 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7316 -3.5370 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 0.0502 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 -0.0974 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 0.1161 -2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 -0.1786 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 0.0354 -3.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 -0.1683 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 -0.1119 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0444 -0.3285 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 -0.4016 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4130 -0.5527 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 -1.6644 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3264 0.4167 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2073 -1.8065 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6802 0.2748 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1206 -0.8368 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 1.0004 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 2.6289 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 3.7240 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -0.4719 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 1.4285 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0727 -0.8039 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 3.7877 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 -1.7087 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3253 -4.1424 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -1.8957 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 4.7285 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1932 5.8011 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 -4.1050 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -4.2413 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 -2.9766 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0782 2.3279 2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 4.9259 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3465 -1.8282 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3716 -2.4702 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 -3.2494 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 5.4488 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 0.2054 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -0.1745 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 -0.3793 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 0.2043 -4.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1577 -2.4332 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9991 1.2904 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5446 -2.6750 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3816 1.0375 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9274 -0.2146 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 57 1 0 0 0 0
6 17 1 0 0 0 0
6 58 1 0 0 0 0
7 20 1 0 0 0 0
7 59 1 0 0 0 0
8 22 1 0 0 0 0
8 60 1 0 0 0 0
9 23 1 0 0 0 0
9 61 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 30 1 0 0 0 0
11 35 1 0 0 0 0
12 31 1 0 0 0 0
12 66 1 0 0 0 0
13 32 2 0 0 0 0
14 41 1 0 0 0 0
14 71 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 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 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 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 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 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 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(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-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
4.3 InChlKey
LYKXPTCUGPKDQL-PYXJVEIZSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)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=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)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
