3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.2291 3.0945 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 0.1946 -0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3494 -3.5475 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -2.0580 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 0.9264 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 0.6590 -0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1059 2.1178 0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3716 2.8864 -0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6999 2.1845 0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5177 0.0024 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 -0.1695 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6352 0.7264 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 0.7218 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1118 2.9734 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1492 -1.6403 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 -1.4972 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 -2.1930 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -2.7343 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -3.8698 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 0.7362 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 -2.7002 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 1.1014 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 1.0228 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 -0.3896 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9317 1.4520 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 2.0034 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 3.6605 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 2.5376 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 0.0435 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 0.2382 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1319 1.1400 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8823 1.3316 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 -0.2775 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 2.8721 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 4.0370 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 2.7727 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1923 -4.9275 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6406 -2.1808 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -3.7103 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -2.1929 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 2.1162 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 0.4225 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 1.7082 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0161 -1.1298 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 -0.4484 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3232 -0.6749 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0148 0.7889 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7727 2.4718 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 1.4345 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10R,11S,13R)-6,9,10-trimethyl-2-oxo-4,12-dioxatetracyclo[7.5.0.03,7.011,13]tetradeca-1(14),3(7),5-trien-8-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C20H24O5/c1-9(2)6-14(21)25-19-15-10(3)8-23-18(15)16(22)12-7-13-17(24-13)11(4)20(12,19)5/h7-9,11,13,17,19H,6H2,1-5H3/t11-,13+,17-,19+,20+/m0/s1
4.3 InChlKey
YLHGXHKLSVHVHP-GDXFGHIUSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@H](O2)C=C3[C@@]1([C@@H](C4=C(C3=O)OC=C4C)OC(=O)CC(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
