3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-3.3368 0.6506 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 1.9645 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -2.6071 2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8604 -2.9659 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -0.3772 1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5643 -1.5032 -1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 0.6310 -0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -4.1474 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 1.4018 -2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 2.7654 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 -0.6130 2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -3.5235 2.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -1.7451 1.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6240 -1.7133 0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8146 -0.3493 1.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6900 -0.6084 -0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9952 0.6736 0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0938 -0.3957 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3862 2.9195 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 4.2200 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -2.0785 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 0.4108 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 4.0897 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 -1.9423 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -0.9682 -1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 1.7747 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 0.2864 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -0.7171 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 3.6021 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -3.5005 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 2.4282 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 -3.2585 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -1.1112 -3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8949 4.5100 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4885 1.7970 -2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5007 -2.1900 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 -1.5839 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 -0.0416 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 -0.8094 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 0.4464 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 -2.2264 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 -3.0916 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -0.6421 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 4.9926 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 4.5259 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 3.4241 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 5.0665 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 2.3962 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 1.6849 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -3.8914 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -3.7073 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 1.8700 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4866 -1.3841 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -1.1723 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.2663 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -2.0092 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 4.2772 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 5.5469 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 4.4560 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 -1.4963 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 2.8679 -3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 1.2597 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4149 1.6118 -2.2795 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 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 53 1 0 0 0 0
7 18 2 0 0 0 0
8 30 1 0 0 0 0
8 32 1 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
10 19 2 0 0 0 0
11 28 1 0 0 0 0
11 60 1 0 0 0 0
12 32 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
21 30 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 32 1 0 0 0 0
25 27 1 0 0 0 0
25 33 1 0 0 0 0
26 31 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
29 31 2 0 0 0 0
29 34 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1
4.3 InChlKey
QBMSTEZXAMABFF-UEARNRKISA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)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
