3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
2.6893 -2.7676 1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 -2.8204 -1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 1.9902 -0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 1.2429 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -0.9530 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 -4.8460 -1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 -0.8901 0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 2.5765 0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3053 1.3672 0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 2.8666 -3.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4947 4.1400 -1.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 5.4734 0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 3.5115 3.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5737 -1.3695 1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 -1.6783 -0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5293 -1.9444 0.9898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8883 -1.3542 1.1839 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9803 -0.4632 -0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3286 -0.7313 -0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4087 -1.5843 -0.6595 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4462 0.9364 -0.4782 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1473 0.5096 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 -3.0264 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 -3.7157 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 1.7192 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5498 0.4094 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 -3.6787 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 2.5333 -0.8624 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5035 2.7840 -1.6897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1027 -3.0721 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 4.0835 -1.2733 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0284 3.8537 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3525 4.1632 0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1785 -1.1523 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 3.8121 2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 -2.1154 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -3.4561 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9581 -1.5430 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 -2.8838 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4352 -1.9273 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7982 -1.8703 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 -0.8475 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -0.4831 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 -1.4772 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -1.0952 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 0.9352 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2525 2.6334 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -0.0118 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 -4.7581 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 3.2958 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 1.9368 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 4.9554 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2685 4.6102 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 3.4624 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 3.6153 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2736 -2.2254 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 -0.6138 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8795 -0.8689 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 3.0238 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 4.7719 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 -1.8068 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 -4.2000 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 3.3663 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 6.1015 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -0.7994 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1129 -3.1869 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 3.4849 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9179 -0.7293 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 48 1 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 26 2 0 0 0 0
10 29 1 0 0 0 0
10 55 1 0 0 0 0
11 31 1 0 0 0 0
11 63 1 0 0 0 0
12 33 1 0 0 0 0
12 64 1 0 0 0 0
13 35 1 0 0 0 0
13 67 1 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
25 47 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 36 2 0 0 0 0
30 37 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 38 1 0 0 0 0
36 61 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 40 2 0 0 0 0
38 65 1 0 0 0 0
39 40 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2S,3'R,4S,4'E,5S,6S,7S)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxolane]-10-carboxylate
4.2 InChl
InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-18(31)17(30)16(29)13(7-27)37-25)15-14(12)19-21(38-19)26(15)20(32)11(23(34)40-26)6-9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/b11-6+/t13-,14-,15-,16-,17+,18-,19+,20-,21+,24+,25+,26+/m1/s1
4.3 InChlKey
PPNNIWJAKIMLID-HWPSEDJLSA-N
4.4 Canonical SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H]3[C@@H]([C@@]24[C@@H](/C(=C\C5=CC=C(C=C5)O)/C(=O)O4)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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
