3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.9625 -0.3240 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 1.9587 -0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5050 2.1521 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 1.3724 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 2.3254 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 1.4244 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 1.8706 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 0.5498 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 0.9452 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 0.2858 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 -0.5178 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 -1.1733 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 -1.4573 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 -1.4043 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -2.3242 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8842 -2.4457 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 -3.2379 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 2.6216 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 1.8568 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 3.2212 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 0.3315 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 1.7767 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 3.4159 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 1.9102 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 1.9094 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 1.5713 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6577 1.0792 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 0.9305 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 0.5670 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 -0.7824 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -0.6212 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 -1.8210 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 -1.4700 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -1.4192 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -0.7969 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 -1.1495 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1863 -2.4561 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -1.9701 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8027 -3.5052 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 -2.0394 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 -3.0926 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -3.0472 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -4.2846 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S)-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]butan-1-one
4.2 InChl
InChI=1S/C16H26O/c1-4-6-16(17)15-11-9-14(10-12-15)8-5-7-13(2)3/h7,9,15H,4-6,8,10-12H2,1-3H3/t15-/m1/s1
4.3 InChlKey
RUDCQMQYXHVZCV-OAHLLOKOSA-N
4.4 Canonical SMILES
CCCC(=O)[C@H]1CCC(=CC1)CCC=C(C)C
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
