3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
2.6465 -0.1578 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3606 -2.3574 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7483 -0.1808 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 2.1197 0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2951 2.3516 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 -2.2723 -0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 1.8732 -2.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -4.4224 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -0.6457 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 3.3116 2.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 3.1433 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 -1.3633 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4816 -0.0413 -0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2706 -1.2095 -0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7078 1.1107 0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2448 1.1126 0.1223 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4686 -2.4834 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 2.2781 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 -3.3316 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 1.9997 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 2.7176 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 -2.9303 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0018 -1.5647 1.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0864 -2.9609 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5791 -3.4077 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 2.1619 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 2.8804 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 2.6007 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 -3.5776 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1829 -0.9961 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -1.9241 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 -1.6766 2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 2.7634 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 2.0259 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 2.4399 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 -1.0682 2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 1.6814 -3.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7786 -1.7027 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 0.1705 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 -0.9703 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 1.0583 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 1.3549 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -2.7210 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 -3.3241 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3084 -2.0725 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5895 -0.3529 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 2.4139 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 1.6787 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 2.9323 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 -2.8661 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3993 -3.7051 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 -4.3839 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -2.7347 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -4.3049 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 -0.8414 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4758 -1.6579 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 -0.0125 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 -1.8880 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -2.1307 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 -0.9320 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 -2.3244 3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -0.5817 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3688 2.5479 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 3.3764 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -1.2267 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 -0.4120 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 2.3216 -4.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 1.8094 -4.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 0.6386 -4.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 19 2 0 0 0 0
9 23 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 64 1 0 0 0 0
11 33 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
20 26 2 0 0 0 0
20 48 1 0 0 0 0
21 27 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 30 1 0 0 0 0
23 32 1 0 0 0 0
24 29 2 0 0 0 0
24 31 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
28 33 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 36 2 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 63 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
4.2 InChl
InChI=1S/C26H32O11/c1-5-26(4,33)8-6-7-13(2)24(32)34-12-19-21(29)22(30)23(31)25(37-19)36-15-10-17(28)20-16(27)9-14(3)35-18(20)11-15/h5,7,9-11,19,21-23,25,28-31,33H,1,6,8,12H2,2-4H3/b13-7+/t19-,21-,22+,23-,25-,26-/m1/s1
4.3 InChlKey
LINZNJXGWREWCZ-GBGIJOCLSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C(=CCCC(C)(C=C)O)C)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)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
