3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
3.9877 1.8454 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0499 -0.1055 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 2.1285 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 -2.6600 -2.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 1.4762 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 0.3982 -1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 -1.2019 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 -0.0471 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -2.3707 1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -3.1074 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 0.0114 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 1.0200 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 -0.9917 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -1.2740 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 0.9111 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -0.2017 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -2.2656 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 0.9903 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 -0.8936 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 1.1944 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 1.2796 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 0.2151 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5646 1.0027 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 2.1071 -2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5022 0.5392 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -3.0717 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0640 -2.0217 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -3.8800 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -3.6147 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -2.1492 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 1.6619 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 -1.6940 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 1.8303 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8244 1.0813 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 1.8780 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 3.0428 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 2.0346 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 1.2734 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4909 0.9446 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 0.3703 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6463 -0.4123 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 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
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,19-dimethoxy-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaene-6,9-dione
4.2 InChl
InChI=1S/C19H16O6/c1-22-15-6-4-11-12(8-14(15)21)13(20)5-3-10-7-16-18(25-9-24-16)19(23-2)17(10)11/h4,6-8H,3,5,9H2,1-2H3
4.3 InChlKey
QJLUHEJHRCZCRO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C2C(=CC1=O)C(=O)CCC3=CC4=C(C(=C32)OC)OCO4
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
