3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
1.9500 2.3316 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 0.3443 1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -1.2300 -1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -0.8163 -0.4454 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8216 0.2588 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 1.3265 0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1004 -2.0326 0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1792 0.7078 -0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8749 -1.2194 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -0.5504 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 -1.6337 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -2.7326 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 1.7314 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 -0.9658 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 -0.0150 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 1.0702 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 2.0417 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 1.3835 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 -0.3840 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 0.7600 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 -0.1425 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 1.8140 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -2.7433 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -2.0974 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -0.9331 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2069 -0.9930 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 -2.5371 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 -3.0340 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 -3.6565 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 -2.1424 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6237 2.0615 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 2.6118 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 1.3136 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 1.9152 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -0.0181 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 -0.2161 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 1.7505 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4004 3.0450 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7735 2.0812 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1884 0.8191 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 2.4491 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 1.1914 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(1R,4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
4.3 InChlKey
QJOWFYQIUZMPRY-MXYBEHONSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O
4.5 lsomeric SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@H]([C@@](C=C1)(C)O)O
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
