3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
4.5420 -0.4825 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 0.2843 -0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9680 0.8812 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 -0.0544 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 0.3059 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 -1.1919 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3423 1.1672 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 -1.5019 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 -2.0794 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 2.2711 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 1.0567 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -0.2579 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 0.9386 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 0.2801 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 -1.7212 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 0.1041 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8698 0.3260 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 -0.0392 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 -0.2345 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 1.3416 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2001 2.2314 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 1.0220 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4365 -1.5672 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -2.1084 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 -3.0921 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -2.1982 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 3.0198 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 2.6504 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 2.2309 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 1.8431 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.1393 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 1.3491 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -1.3525 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 -0.0034 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 1.3382 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 -1.1561 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 -2.7627 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 0.5285 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 15 2 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 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 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
15 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-carbaldehyde
4.2 InChl
InChI=1S/C15H22O/c1-12-5-4-8-14(2,3)15(12)9-6-13(11-16)7-10-15/h6,11H,1,4-5,7-10H2,2-3H3
4.3 InChlKey
MJSPQLDLFYGVAU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC(=C)C12CCC(=CC2)C=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
