3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
-0.4453 1.4044 1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 0.2179 1.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 2.0263 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2942 1.1830 0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 -0.7539 0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5076 0.6553 0.1621 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8977 -0.7404 -0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2743 0.0798 -1.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3368 1.6556 0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6156 1.4901 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 0.0761 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8100 0.0673 -0.8637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8343 -1.8267 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1749 -2.1974 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 0.6730 1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 0.8476 -0.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2792 -1.2508 0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3657 -0.3176 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -1.3915 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 -0.3753 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 -2.3293 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 0.5882 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 0.8916 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 -0.6734 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 -0.8951 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 -0.3917 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 2.6865 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 1.6389 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3751 2.2757 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 -0.4177 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 -2.7090 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 -2.1510 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 -2.7380 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -2.7229 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 0.4044 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 1.6813 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 0.9192 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0118 -2.0594 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 0.2221 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3180 -0.8886 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -1.7796 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 -1.4255 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 -2.1419 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 -3.3651 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 0.7455 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 0.5973 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 1.9665 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 2.7845 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6197 -0.0378 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0919 -1.5568 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 48 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,10R,11S,12S,14S,16R,17S)-12-hydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-6-one
4.2 InChl
InChI=1S/C20H26O4/c1-10-11-4-7-20(15(10)21)13(8-11)19-6-3-5-18(2)12(19)9-14(20)23-17(19)24-16(18)22/h11-15,17,21H,1,3-9H2,2H3/t11-,12+,13-,14+,15-,17?,18+,19-,20+/m0/s1
4.3 InChlKey
DNBGAGAUTOKWGJ-HTYOSSKZSA-N
4.4 Canonical SMILES
CC12CCCC34C1CC(C56C3CC(CC5)C(=C)C6O)OC4OC2=O
4.5 lsomeric SMILES
C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@@H]6O)OC4OC2=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
