3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
4.5739 -2.4870 -0.6875 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 2.1544 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 -2.5140 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9148 -0.0052 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 0.8517 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 1.0882 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6914 0.0095 -0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0551 1.0781 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.0985 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 0.0435 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8135 2.0741 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 -1.4026 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -1.3165 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 0.1289 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 -0.7114 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 -0.5262 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 0.7389 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 -1.6162 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 0.9138 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0189 -1.4413 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5622 -0.1763 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 3.2142 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 2.0431 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7841 -0.0265 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 0.7347 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 2.0152 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 0.6449 2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -0.8868 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 -0.2296 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 2.7184 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1901 2.6907 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6991 1.7630 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 -2.2268 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 1.0353 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -1.6138 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 1.5726 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -2.6048 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2790 -3.3047 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 -0.8667 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 4.1246 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 3.0521 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 3.3964 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 38 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5R)-4-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
4.2 InChl
InChI=1S/C18H20O4/c1-18(2)12-9-13(18)14(19)8-11(12)5-4-10-6-15(20)17(21)16(7-10)22-3/h4-8,12-13,20-21H,9H2,1-3H3/b5-4+/t12-,13+/m0/s1
4.3 InChlKey
ITCSXIQQWJYZHT-QITAHTHBSA-N
4.4 Canonical SMILES
CC1(C2CC1C(=O)C=C2C=CC3=CC(=C(C(=C3)OC)O)O)C
4.5 lsomeric SMILES
CC1([C@H]2C[C@@H]1C(=O)C=C2/C=C/C3=CC(=C(C(=C3)OC)O)O)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
