3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.8957 -0.0854 -0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 0.5072 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 -2.6299 -1.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 3.0323 -1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8811 -2.5461 -1.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 -1.2562 0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 2.0587 2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1287 -2.1356 -0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 2.1822 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 0.7693 0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1927 0.2259 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 1.0156 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 2.1813 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -0.5821 -0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7857 -1.4890 -1.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1545 -1.9458 -0.6229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7369 2.4616 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 3.2784 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 -0.7658 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1485 0.0775 0.8759 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5310 0.6924 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 -0.9447 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 -0.4840 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 -1.2967 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 1.3256 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 1.5622 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3166 -0.8872 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 -2.5583 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7683 -1.7634 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 0.8633 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -1.1528 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 -0.9781 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -2.7205 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 2.4106 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 1.7478 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 3.4602 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 3.2923 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0608 4.2692 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 3.1291 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3148 -0.1515 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 -0.4996 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 -1.5703 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8343 1.0697 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 1.9713 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 1.9317 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 1.0593 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 2.4165 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9805 -0.0211 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5120 -1.4230 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -3.0952 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9752 -1.8861 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8415 -1.7914 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 -3.1204 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -3.2263 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -2.3365 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6817 -1.2299 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1709 -2.6774 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5762 2.8511 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3766 -2.6873 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 29 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one
4.2 InChl
InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19-,20+/m1/s1
4.3 InChlKey
WGTDJCXEVHBDAH-UMYDBDEDSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2OC3C(C(C(C(O3)CO)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)C([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C
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
