3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-0.5689 1.1738 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -1.9478 0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 -2.0441 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 0.8044 1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 1.2711 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7428 0.7179 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 -1.2172 -0.5583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5765 0.1303 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5911 0.5057 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5269 -0.7638 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 -1.9617 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 0.5891 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4847 -0.6982 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 1.7494 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 -1.4876 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 1.2703 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 -0.8212 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 0.5532 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -0.6300 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 1.8283 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 0.6048 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 0.6470 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -1.5458 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2292 -0.8723 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3266 0.8149 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 1.3296 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 0.0785 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 -3.0150 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -1.5606 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 2.6463 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -2.5511 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 -2.2848 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 2.3325 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2577 1.5193 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4378 -1.5114 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 2.7523 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 -2.6062 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1306 -1.4078 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3177 0.4046 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 0.3413 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 1.8814 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8262 0.9423 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9606 2.4049 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 1.2293 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 34 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
23 24 2 0 0 0 0
23 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
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,14-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,15,18-hexaen-17-one
4.2 InChl
InChI=1S/C20H18O6/c1-18(2)5-3-11-7-13-15(9-14(11)26-18)25-17-19(22)6-4-12(21)8-16(19)24-10-20(13,17)23/h3-9,17,22-23H,10H2,1-2H3
4.3 InChlKey
PDSPTIAGLVOKKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=CC(=O)C=CC45O)O)C
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
