3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-1.0457 0.2614 -2.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 0.3521 0.0149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4520 1.4769 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4188 0.7277 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 1.8388 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 -0.3773 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 0.0309 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 2.7161 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -0.8715 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 0.7123 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 -0.6616 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4206 -1.6257 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 0.1862 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -1.0836 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 -1.4066 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -2.2761 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 -0.5687 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 1.1677 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 1.6431 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 0.8966 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 2.2348 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 2.6758 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 0.0111 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 -1.2249 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 3.1976 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 3.4651 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 2.5367 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 -0.0714 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 1.1138 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 -1.0089 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 -1.9747 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -0.9872 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2247 -2.5034 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 0.9526 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 -0.5175 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 -2.1067 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 -1.8656 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 -3.0313 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -2.0448 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 -2.7231 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 17 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 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 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 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 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
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 35 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
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1
4.3 InChlKey
KNOUERLLBMJGLF-UONOGXRCSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(CC1)C(C)CCC=C(C)C
4.5 lsomeric SMILES
CC1=CC(=O)[C@H](CC1)[C@@H](C)CCC=C(C)C
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
