3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
4.1390 -0.4491 0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 2.3161 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 -1.3164 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 0.6337 -0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3895 -0.9456 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3509 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1864 -2.1862 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -1.5403 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 0.0137 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 -0.2126 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 0.4684 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.8884 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9867 0.8685 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 1.7014 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 1.8877 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 0.9463 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 -0.2164 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -1.8291 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8867 0.1276 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 -1.1687 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 -2.4183 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 -3.1469 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 -1.3976 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 -2.2434 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -0.5916 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 0.7871 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 0.4954 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 -0.4189 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 -1.1910 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -0.0044 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 1.5372 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 1.3794 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 2.4477 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 2.1690 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 1.4232 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4500 2.4316 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -1.1226 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 15 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
4.2 InChl
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3
4.3 InChlKey
ORMHZBNNECIKOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CCCC1=CCC(CC1)C=O)O
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
