3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-0.6350 0.6203 -1.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 -2.5122 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -2.9382 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -1.1003 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -0.9377 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 -0.2162 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -0.4777 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 -1.1469 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9435 -2.0543 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 -2.2698 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -2.7235 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 0.8725 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 -0.6738 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6543 2.1875 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 0.3245 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 3.2284 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4811 2.7278 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 0.8123 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 0.7186 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 1.7444 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 1.6507 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 2.1635 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 0.1503 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0070 -0.9133 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -3.5980 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6451 0.5408 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 2.7919 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 3.9968 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 3.7064 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 2.0256 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1157 3.6099 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 3.0346 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 0.5111 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 0.3337 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 0.8004 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 -1.8026 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 -3.6856 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6019 2.1441 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5394 1.9772 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 2.8893 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 35 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 13 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 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
10 11 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 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenyl-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
4.2 InChl
InChI=1S/C18H18O4/c1-11(2)8-9-13-14(19)10-15(20)16(18(13)22)17(21)12-6-4-3-5-7-12/h3-8,10,19-20,22H,9H2,1-2H3
4.3 InChlKey
WKFZVPVRFGJMEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C2=CC=CC=C2)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
