3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-0.6344 1.7200 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -0.6757 1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5145 -2.9663 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 2.1971 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -0.0739 1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 -0.7554 0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 2.0597 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -0.2120 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8997 -0.8072 0.0103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6453 -0.5849 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -0.0641 -0.2856 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6843 1.2895 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -0.5142 -2.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 0.5865 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 2.0760 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 1.4591 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 -1.8242 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 0.5676 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 -0.5916 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 -1.8657 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 -0.6807 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 -1.7843 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 1.8052 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 -3.1890 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 2.8284 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -1.8768 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -0.2675 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8113 -0.0538 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -0.1351 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 -1.5913 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 3.1310 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 0.2665 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 -2.0832 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 -2.6211 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 -1.5242 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 -3.4975 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 -3.1424 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -3.9715 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3303 -2.7707 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 0.1326 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 3.7125 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 2.4111 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 3.0978 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 25 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,9bR)-2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyl-1,2-dihydrodibenzofuran-3-one
4.2 InChl
InChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,17,22-24H,1-4H3/t11-,17-,18-/m1/s1
4.3 InChlKey
WMXSSRCBPAZAEH-HWOJHCLVSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)[C@@]3([C@@H]([C@@H](C(=O)C=C3O2)C(=O)C)O)C)C(=O)C)O
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
