3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-4.2514 -1.9128 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 -0.4719 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 1.2614 0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 0.5996 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1143 -1.1354 -0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 2.5330 1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 -4.1405 0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 -2.3440 -2.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 1.4934 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 -1.0038 0.5676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9800 -2.5082 0.8457 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5448 -0.6649 0.6328 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1889 -0.2335 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 1.3013 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4049 -2.9743 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9305 0.6256 0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8568 -0.7922 0.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5466 1.1312 1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7662 -0.8936 -1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1208 -3.2446 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 -0.0231 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 0.8982 -0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9560 1.8816 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 1.2703 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 2.3603 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -2.3254 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 3.3306 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7484 2.7371 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 1.5268 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8687 1.7177 -2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 -0.7918 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 -2.7094 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 -0.0842 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1562 -0.5952 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -0.5040 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 1.6881 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 1.6637 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4019 1.3088 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 -1.5041 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 0.6512 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 -0.2604 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 -3.1401 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -4.3157 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 -2.8614 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -0.7123 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 1.5329 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 2.9368 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1366 1.9470 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 -2.9879 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 -2.7072 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 3.9316 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3719 4.0516 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 3.1007 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3820 0.0132 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 -0.5178 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8506 2.1902 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 0.8841 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 2.4400 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 2.9785 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -3.2650 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 18 1 0 0 0 0
6 59 1 0 0 0 0
7 15 2 0 0 0 0
8 26 1 0 0 0 0
8 60 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 32 1 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 23 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 26 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,3aS,6E,10Z,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylate
4.2 InChl
InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,11,13-18,21-25H,3-4,6-7,9H2,1-2H3/b10-8-,12-5+/t11-,13-,14+,15+,16+,17-,18+,21-/m0/s1
4.3 InChlKey
MZHAVSOJYFEDBV-NHAJPFRCSA-N
4.4 Canonical SMILES
CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC/C(=C\CC/C(=C\[C@H]2OC1=O)/C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
