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
-4.2639 -1.8911 0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 1.9190 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 -2.3744 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 1.6756 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -0.8326 0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8737 0.3473 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 -1.4070 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 1.7377 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -3.0371 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -2.2744 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 -2.9984 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 2.0279 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -1.7615 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6816 2.0661 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 2.1679 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -0.5100 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 0.6535 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5731 2.1173 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -1.8376 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 2.1254 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 2.2081 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 0.5629 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 -0.6849 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1429 -0.5441 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 0.3191 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 0.2348 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -2.0289 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -0.6091 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 2.5095 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 1.8271 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 -2.6571 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 -4.0744 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0207 -3.0729 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8451 -3.8832 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 1.9805 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 2.1647 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0583 -1.5589 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 -0.4519 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -2.7955 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 2.0793 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 2.2334 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -0.7755 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 1.4135 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 37 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 10 2 0 0 0 0
4 22 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
15 21 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,12-dihydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
4.2 InChl
InChI=1S/C19H20O4/c20-15-6-1-13-3-8-17(9-4-13)23-19-11-14(5-10-18(19)22)2-7-16(21)12-15/h3-5,8-11,15,20,22H,1-2,6-7,12H2
4.3 InChlKey
CTYOUUBJNNEIET-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(=O)CC1O)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
