3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-3.1940 0.5092 0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 4.4602 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 2.4517 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2824 3.0460 -0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 -1.7934 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1658 0.9654 -0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -1.6589 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 3.7176 2.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 1.7353 -0.7272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 6.3583 -1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 -1.7000 0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 -5.7784 -0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 -5.6261 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9568 0.8655 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 1.6631 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9783 1.9636 -0.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7780 0.7440 -0.5661 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3480 -0.5154 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4460 3.4815 0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9002 2.8940 1.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6847 2.9452 0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8274 -0.6692 0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0622 4.1093 -0.7702 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6493 2.8136 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 5.3456 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 -2.4473 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 -1.7637 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0785 -2.4336 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3577 -3.7964 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 -2.5109 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0175 -3.7793 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -3.5874 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 -4.4662 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 -4.4516 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 -1.6085 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4650 -1.4946 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 -0.8908 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5837 -0.6631 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 -0.0594 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8650 0.0545 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1857 1.5705 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 1.4708 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 2.2560 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6882 0.6043 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 -0.4997 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 3.9830 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8044 1.8809 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 3.0617 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 -0.8431 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 3.8237 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 2.9934 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 3.7285 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9065 5.1263 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 5.7341 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 2.8124 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2774 1.1069 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 -1.6977 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 3.3376 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 1.8111 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 7.1337 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -0.7193 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 -2.9853 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 -4.3230 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 -4.2164 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -3.1693 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 -2.0470 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 -0.9562 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 -6.1568 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 -0.5783 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 0.4720 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0946 2.1656 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3748 0.8841 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 2.2724 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 19 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 22 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 56 1 0 0 0 0
7 18 1 0 0 0 0
7 57 1 0 0 0 0
8 20 1 0 0 0 0
8 58 1 0 0 0 0
9 21 1 0 0 0 0
9 59 1 0 0 0 0
10 25 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 30 1 0 0 0 0
12 33 1 0 0 0 0
12 68 1 0 0 0 0
13 34 2 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 24 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 18 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
30 35 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 69 1 0 0 0 0
39 40 1 0 0 0 0
39 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)16-8-15(30)20-14(29)6-13(7-17(20)39-16)38-27-25(35)23(33)22(32)19(41-27)10-37-26-24(34)21(31)18(9-28)40-26/h2-7,16,18-19,21-29,31-35H,8-10H2,1H3/t16?,18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1
4.3 InChlKey
DVGAUVZPQOOYFU-BLFWKTEASA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[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
