3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.8778 1.3022 -0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 2.7753 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -1.5293 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -0.7454 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -0.8373 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 0.5967 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3053 0.6470 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 -1.3617 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 0.8204 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 -2.9177 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 1.4257 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 1.6353 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -0.5619 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 -2.7564 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -3.5267 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 1.3675 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 -3.7841 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 1.2519 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 1.5622 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 1.5048 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 0.8324 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 2.2989 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1948 -0.8400 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9417 -1.3549 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 0.5940 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 2.6947 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 -1.0345 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 -3.2565 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 -4.6050 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 1.8587 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -3.6134 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 -3.5827 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 -4.8487 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3368 0.2317 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8215 1.9289 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5136 1.3195 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 1.8530 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 2.2424 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 0.5547 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 3.0133 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 0.0916 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5517 0.2999 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 1.5830 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 2.7813 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8328 3.0834 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4640 1.6490 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 2 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-12-ol
4.2 InChl
InChI=1S/C20H24O2/c1-11(2)8-15-10-17-13(5)6-7-14-9-16(12(3)4)19(21)20(22-15)18(14)17/h6-9,12,15,21H,10H2,1-5H3/t15-/m0/s1
4.3 InChlKey
YUJYBTHGJZXOKE-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C2CC(OC3=C2C(=CC(=C3O)C(C)C)C=C1)C=C(C)C
4.5 lsomeric SMILES
CC1=C2C[C@@H](OC3=C2C(=CC(=C3O)C(C)C)C=C1)C=C(C)C
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
