3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-0.8152 1.7493 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 3.3125 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 -0.7652 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 -0.5204 0.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9177 0.3712 -0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6247 -1.9865 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4621 -0.0963 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 -2.4779 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -1.4035 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 0.9682 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -0.1205 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 2.1725 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -1.6214 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 0.7880 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 -0.5309 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 0.2892 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 -0.1282 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -0.4372 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 0.3605 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8700 -2.0913 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -2.6678 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 -3.2987 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 -2.8797 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 -2.6323 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 1.6332 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -0.5338 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 1.1521 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 0.5676 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 0.1649 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -0.4229 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 0.0868 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 10 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 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,11R)-6-hydroxy-11-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-one
4.2 InChl
InChI=1S/C14H14O3/c1-7(2)10-4-3-8-5-9(15)6-11-12(8)13(10)17-14(11)16/h5-6,10,13,15H,1,3-4H2,2H3/t10-,13-/m1/s1
4.3 InChlKey
BUSWPFRBQXQTLO-ZWNOBZJWSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2=C3C1OC(=O)C3=CC(=C2)O
4.5 lsomeric SMILES
CC(=C)[C@H]1CCC2=C3[C@@H]1OC(=O)C3=CC(=C2)O
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
