3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-4.1482 -0.8329 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 1.5650 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 3.5828 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 1.3845 0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 -3.0492 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 -0.3417 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 -0.0926 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -1.1770 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -1.6489 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 0.7226 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 1.2326 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -2.4845 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 2.2920 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 -2.7233 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 2.0407 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -1.0498 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 0.4600 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -1.9034 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 -0.9472 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -1.0300 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 -0.8249 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4315 -0.9077 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.8053 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 2.2992 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 4.2388 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 -3.3363 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 -3.7509 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 2.8785 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 -0.9598 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -1.1074 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -0.7444 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 -0.8912 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1938 -0.7095 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 3.3672 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 2.1227 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2907 1.9781 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 3.7060 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 4.3144 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 5.2481 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethoxy-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
4.2 InChl
InChI=1S/C20H14O5/c1-23-15-10-14-16-13(19(21)25-20(14)22)9-8-12(17(16)18(15)24-2)11-6-4-3-5-7-11/h3-10H,1-2H3
4.3 InChlKey
VYVPBGHHIYVSRP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=CC3=C2C(=C1)C(=O)OC3=O)C4=CC=CC=C4)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
