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
0.6116 2.4075 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8176 -1.8430 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 -0.0077 0.0714 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6649 -0.2794 -0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3127 1.3128 -0.4761 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6777 -1.1671 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 -1.5545 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 -0.3800 -1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7702 1.4818 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 -0.9121 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7477 -1.7215 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 0.4892 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0455 0.7047 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -0.6281 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 0.3101 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 0.4639 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9614 1.3235 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6988 0.0801 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 0.5742 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 1.4057 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -1.3425 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 -2.0943 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 -2.4453 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -1.5735 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 -1.2182 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -0.5531 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 0.5366 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 2.4946 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 -2.6728 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -1.8189 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 3.2252 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 0.3684 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 1.7606 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6892 0.1456 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 -0.6229 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 1.4604 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1500 -0.2615 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7251 0.3492 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 1.1848 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0509 1.2482 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 2.3364 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 28 1 0 0 0 0
10 12 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 13 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 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
(4R,5R)-4-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13,15,17H,5,7,9H2,1-4H3/t11-,13+,15-/m0/s1
4.3 InChlKey
YDCNFZXDPQSPKG-LNSITVRQSA-N
4.4 Canonical SMILES
CC1=CC(C(CC1=O)C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=C[C@@H]([C@H](CC1=O)[C@@H](C)CCC=C(C)C)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
