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
-0.6267 0.5254 1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 0.9252 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.9447 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 1.6091 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 1.3186 -1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 -0.1499 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7346 -1.5371 0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4858 -0.3014 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0279 -2.5795 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1675 0.6832 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1955 -1.3534 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 1.0903 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2192 -1.4573 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -2.6964 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 1.1025 0.0181 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9894 -0.2207 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9047 1.8625 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6183 -3.9697 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 1.0267 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 2.1773 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -1.9150 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 -0.6577 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 -2.2469 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 0.1496 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -1.5033 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 -1.0339 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 1.6691 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 -2.3436 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 -1.5077 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0220 -3.4078 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 -3.0949 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.2792 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -0.2671 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 2.8913 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -4.3279 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 -4.6969 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -3.9657 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 0.5436 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 0.4779 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 2.0367 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 3.1241 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 2.3675 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0000 1.9008 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 2.0446 -2.2648 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
(5R,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-BEGURQKRSA-N
4.4 Canonical SMILES
C[C@@H]1CCC2[C@H](C(O[C@H]3[C@@]24C1CCC(O3)(OO4)C)O)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
