3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.6568 -1.7550 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 1.7958 -0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 2.9376 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -2.3618 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6893 0.7188 -0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 -1.8984 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2823 -0.1228 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 0.1765 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6599 0.5509 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6593 -1.3206 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 -0.6202 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 0.7095 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 0.5277 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 1.7888 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 -0.6025 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -2.0782 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 -0.1245 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 1.8298 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -1.4501 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 0.6450 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 -1.8406 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4138 0.5078 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 3.1529 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 -3.1074 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6206 1.9409 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 0.1486 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 1.6122 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 0.1090 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -3.1299 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 3.2284 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 3.2854 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 4.0013 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 2.7297 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -3.2461 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -3.6604 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 -2.8733 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 -3.7350 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 1.6364 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 2.1798 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 2.6083 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6797 2.0913 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 21 2 0 0 0 0
7 22 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 14 2 0 0 0 0
10 16 2 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one
4.2 InChl
InChI=1S/C18H16O7/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/h5,21-23H,1-4H3/t18-/m1/s1
4.3 InChlKey
WEYVVCKOOFYHRW-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O
4.5 lsomeric SMILES
CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)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
