3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
-0.2554 2.2849 -0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 1.9936 -0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 -3.7950 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 -3.9326 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 0.2208 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 0.9153 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2664 0.9384 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 0.2793 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 -1.1560 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 -1.8151 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 -1.0974 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 1.6999 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 1.0084 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 1.2726 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 0.4957 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 -3.2503 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 2.1118 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 -0.1465 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 0.6053 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 0.0941 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 1.2728 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 1.6031 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 0.2052 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 -1.6943 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 -1.6306 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 2.7379 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 -0.0193 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8550 2.1802 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 1.6741 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3636 3.1300 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 -0.6900 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8015 -0.1515 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 -0.7175 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 2.6653 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1556 -0.6616 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 -0.3658 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1384 0.9148 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 2.3597 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 1.0154 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1452 0.9436 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 -4.7628 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 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 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-(3-methylbut-2-enoyl)-5-(3-methylbut-2-enyl)benzoic acid
4.2 InChl
InChI=1S/C17H20O4/c1-10(2)5-6-12-8-13(17(20)21)9-14(16(12)19)15(18)7-11(3)4/h5,7-9,19H,6H2,1-4H3,(H,20,21)
4.3 InChlKey
MRQCEQPYILVFQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)C(=O)O)C(=O)C=C(C)C)O)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
