3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 1 0 0 0 0 0999 V2000
-4.4692 -0.2216 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 1.4512 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -1.3642 -1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 -1.6536 -0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 3.0993 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 -1.9907 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -3.1992 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 -0.9007 -0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8477 0.1027 -0.2787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5398 -0.0184 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 -1.9917 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -1.2478 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9638 1.2952 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -0.3084 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 0.7174 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 0.3444 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 2.3396 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 2.0433 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 1.2953 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 -0.9367 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 0.4066 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 -0.9700 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -2.0341 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 3.7420 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 0.0505 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 -2.7337 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 -2.5301 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -0.7702 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 -1.8936 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 3.3614 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 -1.8054 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 2.0013 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 1.8391 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 0.4464 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2140 0.6681 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 4.5200 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 4.2212 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 3.0443 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
4.2 InChl
InChI=1S/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3
4.3 InChlKey
OQLKWHFMUPJCJY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)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
