3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
-2.0311 1.3067 -0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5906 -1.1556 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 -0.1360 1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 1.3351 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 3.6314 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 3.7353 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 0.0330 1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -2.2527 -1.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 -1.2496 1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2339 0.2899 -1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 0.0426 -0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7314 1.2643 0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4920 0.0342 -0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1847 1.3307 -0.5147 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0200 2.5742 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4686 2.5722 0.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0136 0.6433 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -2.2336 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -0.7985 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 0.7799 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 0.7498 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5555 0.7185 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 -3.4059 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 -0.9016 3.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8128 0.8541 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8208 0.7805 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5527 1.8756 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 -3.3041 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 -4.4829 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -4.6308 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 0.0835 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 1.2017 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9763 -0.8188 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 1.4003 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 2.8064 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 2.6707 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 3.4624 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 3.6684 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3301 -0.0808 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3009 1.6864 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 -0.2223 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 0.0988 3.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -1.4649 3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 -1.4306 3.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 0.4137 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5243 0.2882 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 1.8959 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8661 1.7102 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8535 -0.0579 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7180 0.7261 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5036 2.8430 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4649 1.8625 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7049 1.8141 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -2.6519 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 -2.8967 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 -4.2844 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8775 -5.3633 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 -5.2650 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 -5.1192 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 -3.6839 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 29 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3R,4S,5S,6R)-2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H30O10/c1-7-10(4)20(26)30-19-17(29-13(23)8-9(2)3)15(25)14(24)16(27-11(5)21)18(19)28-12(6)22/h7,9,14-19,24-25H,8H2,1-6H3/b10-7-/t14-,15-,16+,17+,18+,19-/m0/s1
4.3 InChlKey
XSJNECBNDGFAMJ-MDFBWFCASA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)O)OC(=O)CC(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
