3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-3.0515 0.8389 -1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 1.6728 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 0.3452 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9143 -2.5772 -0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 0.2311 -2.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5246 -0.8937 -1.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3059 -2.3667 0.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -0.7245 3.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 4.0621 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 0.3752 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 0.1596 -0.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6301 -1.3506 -0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3496 -0.2508 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8885 -1.9658 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 -1.6907 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -0.2520 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 1.8788 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 0.7323 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -1.6000 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 1.2967 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 0.2940 -1.4112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3617 0.4145 -0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3300 -0.9613 -1.1682 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6516 1.8653 0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7314 -1.0825 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5151 -0.9039 1.2136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5054 3.3571 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -0.9040 2.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4114 -1.8999 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2058 -0.2187 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6530 0.2917 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.5893 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 -3.0531 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1501 0.2571 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8479 -0.1736 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -1.3146 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 2.3904 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 2.0152 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5855 2.3912 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 0.6218 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 -2.6572 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -1.0134 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 -1.3725 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 0.4964 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 1.4030 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 1.1893 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 -0.3840 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7930 -1.8596 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 -0.3342 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 1.3753 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 -1.7087 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -1.8476 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 -0.0821 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 3.7575 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 3.5565 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 0.2469 -3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 -0.9030 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 -3.0373 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3301 0.1138 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 3.8700 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 44 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
5 21 1 0 0 0 0
5 56 1 0 0 0 0
6 23 1 0 0 0 0
6 57 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 28 1 0 0 0 0
8 59 1 0 0 0 0
9 27 1 0 0 0 0
9 60 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-4-hydroxy-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
4.2 InChl
InChI=1S/C19H32O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10,12-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,12?,13-,14-,15+,16-,17-,19-/m1/s1
4.3 InChlKey
JTIZGDFRGKUHKK-XUQLTRDPSA-N
4.4 Canonical SMILES
CC1CC(=O)CC(C1(C=CC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)CC([C@]1(/C=C/C(CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
