3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 34 0 0 0 0 0 0 0999 V2000
-1.0015 -2.2330 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 0.6889 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2116 -1.7983 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3486 -0.2488 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 -3.2182 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 0.3083 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 0.1913 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 1.5910 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -0.8332 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 1.3360 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 -1.0689 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 2.7273 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 2.6018 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 -0.7117 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 1.6961 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 0.5520 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3893 -2.1862 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 1.1700 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -1.2351 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 -0.1077 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 0.7783 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 3.7244 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 3.5033 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 2.6754 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0784 2.0448 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 -2.2298 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1309 -1.4983 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 0.6333 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 0.8317 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 1.6844 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 -0.1039 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,13-dihydroxy-6-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaen-3-one
4.2 InChl
InChI=1S/C16H10O5/c1-20-11-5-8-3-2-7-4-9(17)6-10-12(7)13(8)14(15(11)18)16(19)21-10/h2-6,17-18H,1H3
4.3 InChlKey
ALAISIZALDGSME-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)C=CC4=CC(=CC(=C43)OC2=O)O)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
