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
0.3230 -1.5846 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 1.1562 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 0.5490 -0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4678 1.0794 -0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9752 -0.9831 -0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9060 1.0272 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 0.5601 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 2.6069 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 -1.5062 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 0.5105 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 1.0570 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 -0.8349 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 -1.3780 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 0.6121 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 -0.5005 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 -1.4867 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -0.8844 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 0.9530 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 0.7175 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 -1.3067 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 0.7049 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 2.1177 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 0.8513 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 -0.5340 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 3.0398 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 2.9727 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 3.0279 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -2.5031 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 2.1486 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4375 0.7104 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -2.5482 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 -0.7230 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8721 -2.3761 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 -1.4536 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4103 1.2871 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 -1.3222 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 -1.4650 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2726 -2.5001 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7447 -0.1315 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 -1.8370 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 -0.9841 1.5759 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
4-hydroxy-2-methyl-5-(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
4.3 InChlKey
YDCNFZXDPQSPKG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(C(CC1=O)C(C)CCC=C(C)C)O
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
