3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
1.8299 -1.1396 -0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0332 -1.5781 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 2.0555 -0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2674 -1.1813 -0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 1.9920 -2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 -2.0659 0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7513 -1.5277 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1880 -1.5626 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8672 -0.7495 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2284 -0.4302 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3853 0.4903 0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0946 -3.3912 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 1.7668 0.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1472 1.0026 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 0.5559 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 1.5148 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 1.5729 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 -0.8035 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 1.8792 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 1.5995 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -2.1943 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5990 -0.9863 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 -2.4268 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 -0.4895 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -0.6305 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 -0.5015 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 0.2494 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -3.3680 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -3.6707 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -4.1792 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 2.6382 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 1.0308 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 1.6746 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 1.3284 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 2.5977 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5567 1.4887 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methyl-3-methylidene-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
4.2 InChl
InChI=1S/C15H16O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,9-12H,1,3-4,6H2,2H3
4.3 InChlKey
XASRCIGCTSZFAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CC3C(C4C=C(CCC1O2)C(=O)O4)C(=C)C(=O)O3
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
