3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.6209 1.1337 0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -2.8076 -1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -2.7304 0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7510 0.4072 0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 0.0317 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0299 0.6858 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 1.5328 0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7684 -0.7114 -0.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9518 2.3305 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 -0.4065 0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2643 0.9287 -0.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5016 2.1888 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 0.6270 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 0.6213 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 -1.5352 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -2.1769 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 0.9669 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 -1.2401 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5489 0.1539 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -0.3819 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 2.0274 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8822 -0.4305 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 3.3834 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 2.1030 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -0.3246 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 3.0744 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5603 2.2424 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -0.3159 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 0.6986 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0348 1.4478 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -0.3115 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9284 1.4604 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0114 0.6633 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -1.6873 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -2.4879 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.8163 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 0.2195 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 1.9332 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7641 -1.9442 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 -1.3972 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 -3.7655 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,4,8-trimethyl-10-oxo-9-oxatricyclo[6.4.0.03,5]dodecane-2-carboxylic acid
4.2 InChl
InChI=1S/C15H22O4/c1-14(2)9-6-7-15(3)8(4-5-10(16)19-15)11(12(9)14)13(17)18/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)
4.3 InChlKey
AFMMLDAVYSFRHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2C1C(C3CCC(=O)OC3(CC2)C)C(=O)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
