3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 1 0 0 0 0 0999 V2000
-3.2842 -1.4287 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 0.1003 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 1.7967 -1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 1.6730 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -3.1182 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 1.9747 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 3.2152 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6757 0.9439 -0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5049 0.0404 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 -0.0832 -0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1525 0.3205 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9259 -1.2761 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.7193 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 -0.3558 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 1.6612 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -1.3229 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 0.9313 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -2.0484 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 -2.3333 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5705 -0.4392 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 1.1418 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 0.9522 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 2.0447 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 -3.6708 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4352 0.0485 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4499 2.4780 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 -1.9559 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 -1.9457 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -3.3577 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 -0.5645 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1239 -0.6289 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 1.4265 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 2.2888 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -4.4229 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -2.9122 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -4.1674 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 11 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 15 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 21 2 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
4.2 InChl
InChI=1S/C17H12O7/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/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
4.3 InChlKey
MJBWDEQAUQTVKK-IAGOWNOFSA-N
4.4 Canonical SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O
4.5 lsomeric SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O
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
