3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.1650 1.4398 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 -2.2064 -0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 -0.0595 0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 3.5531 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -4.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 -0.3774 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 -0.9011 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6492 -0.9273 -0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6908 0.1598 -0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8580 -0.1951 -0.7862 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4734 2.4644 -0.6417 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9833 2.2506 0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6343 1.1659 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 2.3855 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1086 0.3380 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1369 -2.3792 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 1.5438 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 2.9890 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 -3.1069 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 -0.6847 1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9570 -3.0585 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 -0.1727 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 -0.0163 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6241 -0.1232 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 0.2077 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5056 -0.4950 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -0.8811 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -0.0199 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 -0.8800 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0911 3.2291 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 1.3349 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 1.0779 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 3.2964 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 1.5717 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 1.9393 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2162 2.4125 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 2.9787 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 4.0265 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 -1.5727 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 -0.3025 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7660 -0.9829 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 3.5570 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 -2.5621 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 -4.1397 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 0.6482 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3117 0.0018 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -1.1048 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 0.3188 2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 0.2881 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 42 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 10 1 0 0 0 0
7 16 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 15 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 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
[(1S,2S,6R,7S,9R,11S)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C19H24O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h8,10,13-16,22H,1,5-7H2,2-4H3/t10-,13+,14-,15+,16+,19+/m1/s1
4.3 InChlKey
RVJOETCQOOQGPR-FNPIUROLSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@@H]([C@@H]3C(=C[C@](C1)(O3)O)C)OC(=O)C2=C)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
