3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
0.1612 1.4173 -0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 1.1527 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 -0.8465 0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 -0.5189 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 2.6068 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -1.4584 -1.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 0.2194 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8341 -0.4107 0.9328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9378 0.6343 -1.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1506 -1.6364 0.9556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0567 -0.4095 -1.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2770 -0.9045 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 -0.2690 0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3167 -0.7276 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.3865 -0.1609 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4643 0.7372 1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 1.7752 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 1.0601 -2.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 1.6863 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 -2.0009 2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 -1.8248 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 -0.6576 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 0.3412 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3018 1.6476 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8324 -0.2268 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -2.5229 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 -0.0440 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 -1.9949 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 -0.7131 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -0.1785 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 -1.5001 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 -2.3480 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 0.4237 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 1.2866 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0178 2.5703 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 2.2517 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2409 0.2351 -3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 1.8874 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 1.3974 -3.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 -2.9517 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 -2.1193 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -1.2543 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 -2.3707 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5394 -1.8179 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.4048 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -1.0178 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 0.5240 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 1.4963 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 2.3935 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 2.0620 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9048 -1.1786 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5601 0.4657 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 -0.4127 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 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
16 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
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 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5R,7R,12R,13S,14R)-5-hydroxy-2,13,14-trimethyl-9-oxo-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-12-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H28O6/c1-10(2)15(21)24-13-6-19-16(5)9-23-18(22,12(16)4)8-17(19,11(13)3)7-14(20)25-19/h10-13,22H,6-9H2,1-5H3/t11-,12-,13-,16-,17+,18-,19-/m1/s1
4.3 InChlKey
XFNNCCSGHVEVIE-CDBOIOBXSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H](C[C@@]23[C@@]1(CC(=O)O2)C[C@@]4([C@@H]([C@]3(CO4)C)C)O)OC(=O)C(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
