3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.7918 -2.4971 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5509 -1.8461 -0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 0.8756 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -3.7541 -0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 1.3705 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 0.9227 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 -0.4582 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 2.8330 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 -1.3650 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7843 0.4329 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -1.1243 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -0.9514 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 1.6635 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 0.9913 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 3.2223 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 3.3188 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -0.4140 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 -2.6847 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 1.7893 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 -2.3250 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 3.4214 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 2.7478 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 2.8569 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 4.3135 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 2.8388 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 4.4128 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 3.0230 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 2.9381 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 -0.9280 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 2.0956 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1720 1.2129 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2450 2.6835 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6651 0.1079 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -3.0269 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -1.4984 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 -2.8493 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
11 17 2 0 0 0 0
13 14 2 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 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
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 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
6-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
4.2 InChl
InChI=1S/C16H16O4/c1-7(2)11-9-5-8(3)6-10-12(9)13(16(18)20-10)15(19-4)14(11)17/h5-7,17H,1-4H3
4.3 InChlKey
XKJIMDKZXZXPAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C3C(=C1)OC(=O)C3=C(C(=C2C(C)C)O)OC
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
