3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-2.2915 -0.6625 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 1.4166 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7386 0.7457 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 -1.7210 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 2.6222 -0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -3.1240 1.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7791 -1.1594 -0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 0.4600 -0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6006 -1.0474 -0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5523 1.2385 -0.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4692 -1.3956 0.4888 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4686 0.7466 0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8431 1.0101 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 -0.0822 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 1.5900 1.0939 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2089 0.5777 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 -2.8793 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 1.5902 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5404 0.2007 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 1.2324 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 2.3817 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -1.4719 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6021 -0.8197 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 2.9080 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -1.8137 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 -2.5437 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 0.7796 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 -1.3924 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 1.1666 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -1.1487 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7662 0.9830 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 0.7757 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 0.5998 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9971 1.2610 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -3.1635 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 -3.5041 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 2.0252 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 2.1762 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 -0.6020 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2431 0.3225 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 1.5674 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 1.9989 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7727 2.9918 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3989 2.3364 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4096 3.0129 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2959 0.4883 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0084 -1.4321 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 2.7085 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 3.7459 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 2.9210 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1893 3.0912 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8384 -2.8339 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -2.7401 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6261 -3.4940 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -2.2519 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 -4.0714 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 46 1 0 0 0 0
4 9 1 0 0 0 0
4 47 1 0 0 0 0
5 10 1 0 0 0 0
5 48 1 0 0 0 0
6 17 1 0 0 0 0
6 56 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 32 1 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E)-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h6-7,11,14-18,20,22-24H,5,8-9H2,1-4H3/b13-6-/t11?,14-,15-,16+,17-,18-/m1/s1
4.3 InChlKey
QPBOUUUYBCDTKI-UNLFBOIASA-N
4.4 Canonical SMILES
CC\1=CC(=O)CC(/C1=C\CC(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C
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
