3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-4.3585 -0.6211 -1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -0.1650 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0293 0.2774 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 0.3322 0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6209 0.3739 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 0.9682 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -1.0645 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 -2.1804 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 -2.1601 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 -0.7758 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 1.3616 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 1.1332 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -3.5440 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 1.3301 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 2.5634 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 2.4339 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9236 0.2258 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 0.3345 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 -0.1347 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4480 -0.6886 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 0.8671 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 0.3560 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 1.9479 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -1.1612 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 -2.6756 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 -2.6886 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 -4.0959 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 -3.4961 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 -4.1121 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 0.3580 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 1.6464 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 2.0336 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 2.4767 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 2.7437 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3108 3.4674 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2733 3.2592 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 2.6300 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 2.4580 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5615 -0.6991 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 1.3637 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 -0.2754 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -0.0815 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -1.7274 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 -0.6595 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 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 18 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
19 20 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-methyl-4-[(1R)-3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl]but-2-enyl] acetate
4.2 InChl
InChI=1S/C17H24O3/c1-11(2)17-15(9-13(4)10-16(17)19)8-12(3)6-7-20-14(5)18/h6,9,15H,7-8,10H2,1-5H3/b12-6+/t15-/m1/s1
4.3 InChlKey
JPXNJYBMPJOHJT-KXCGHJCSSA-N
4.4 Canonical SMILES
CC1=C[C@H](C(=C(C)C)C(=O)C1)C/C(=C/COC(=O)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
