3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
0.3606 0.6198 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 1.3529 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 1.5373 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 1.9454 -1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 1.9148 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 -0.2203 -0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2511 -1.2571 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2784 -0.9021 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9502 -2.4879 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0160 0.6181 0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5313 -2.1190 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 0.1445 -0.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6251 -0.6432 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 -3.1217 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 1.7774 -0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8762 0.7838 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 0.9145 0.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0457 -3.5585 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 -0.4584 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 3.1597 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -1.6214 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 -1.2682 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 -2.1588 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -0.0214 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 -2.6331 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -1.8131 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 0.8652 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 -1.2831 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7572 -0.6550 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6115 -3.9613 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 -3.5355 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8429 1.0904 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 0.7885 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 0.2692 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 -4.4442 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 -3.8741 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -3.1946 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 0.3279 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 -1.0857 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1525 -1.0666 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 3.5508 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 3.8717 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 3.1417 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 2.3057 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
4.2 InChl
InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1
4.3 InChlKey
BJDCWCLMFKKGEE-HVDUHBCDSA-N
4.4 Canonical SMILES
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)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
