3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.1257 1.7733 -0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 0.3313 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -0.5355 -0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7482 -0.8976 -0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6280 -1.4800 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -0.7066 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -1.1172 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 0.9052 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 -2.3270 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 0.3541 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 -0.6122 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 1.2832 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 0.7322 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 0.5767 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 0.5933 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 1.8247 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 -0.6979 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9508 -0.6046 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 -0.2238 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -2.5213 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 -1.4383 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -1.5525 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 0.1828 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4262 -1.4139 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -1.6978 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5938 -3.0813 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 -2.4928 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 -2.5155 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0930 -1.5627 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -0.4958 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 2.3370 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 0.2342 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 1.8125 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 1.5395 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5066 0.5731 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 1.8257 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 2.7366 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 1.8672 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 -0.6643 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -1.5939 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8565 -0.8303 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 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
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-3-(hydroxymethyl)-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C15H24O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h5,9,12,14,16H,4,6-8,10H2,1-3H3/t12-,14-/m0/s1
4.3 InChlKey
XLSXOQZUYPFQQM-JSGCOSHPSA-N
4.4 Canonical SMILES
C[C@@H](CCC=C(C)C)[C@@H]1CCC(=CC1=O)CO
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
