3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
3.9388 -1.1962 0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4406 0.7860 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 0.2856 -0.0382 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2092 0.9082 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 -0.0594 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0074 0.1997 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 -1.1527 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 1.2088 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -1.4714 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 -2.0730 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 2.2513 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8434 1.1899 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -0.3920 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 0.9397 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 0.2030 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -1.6224 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6396 -0.0051 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 0.3440 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -0.1203 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -0.3766 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0921 1.2079 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 2.2603 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 1.1391 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7067 -1.4614 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 -2.1084 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 -3.0543 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 -2.2668 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 3.0188 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 2.6519 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 2.1354 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3231 2.0003 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 0.3129 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 1.5005 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3436 -1.4792 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 -0.2118 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 1.3741 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -1.0295 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 -2.6406 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 -1.3728 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 39 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 16 2 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carboxylic acid
4.2 InChl
InChI=1S/C15H22O2/c1-11-5-4-8-14(2,3)15(11)9-6-12(7-10-15)13(16)17/h6H,1,4-5,7-10H2,2-3H3,(H,16,17)
4.3 InChlKey
TYVCBWCQQAMFRG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC(=C)C12CCC(=CC2)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
