3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.9773 0.3432 0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 0.3903 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 -0.4495 0.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2233 0.3013 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -1.3187 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -0.4133 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 0.2954 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -1.2039 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0897 -0.7834 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 -0.4698 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 1.7319 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 -0.0674 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 1.6437 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 -1.6083 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 -2.2272 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 -0.9576 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 0.2997 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -1.9653 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -1.1572 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 -1.4802 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 -0.5494 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 0.0253 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 2.3168 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 1.7577 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 2.2445 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2480 0.6954 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 -0.1673 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 -1.0101 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 2.4374 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 1.9300 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 1.6297 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]non-3-ene
4.2 InChl
InChI=1S/C11H18O2/c1-9(2)5-7-11(12-9)8-6-10(3,4)13-11/h5,7H,6,8H2,1-4H3/t11-/m1/s1
4.3 InChlKey
AKLWIMZXBONTDH-LLVKDONJSA-N
4.4 Canonical SMILES
CC1(CC[C@]2(O1)C=CC(O2)(C)C)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
