3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.1820 1.2368 1.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6434 -1.1067 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 1.4748 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 0.2529 1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 1.1787 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 0.3288 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7692 0.2548 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -0.5947 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 2.2521 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 1.9490 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -0.6476 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 -0.5043 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -1.0298 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1454 -1.0463 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 -0.3214 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 -1.0791 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 -2.2006 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 -0.7387 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2480 0.3414 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 -0.3885 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 0.8555 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 1.8189 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 2.9962 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 2.7951 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 1.2718 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 2.5471 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 2.6388 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -1.2808 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -1.6920 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 1.9526 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 -1.5275 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -1.7698 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 -0.1945 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 0.4646 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -2.7044 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 -1.8219 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -2.9571 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 -1.2852 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7022 2.2272 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 30 1 0 0 0 0
2 11 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
4.2 InChl
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
4.3 InChlKey
JLIDBLDQVAYHNE-LXGGSRJLSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(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
