3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-0.5838 0.0956 -0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6955 -2.1605 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 2.5718 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -3.4403 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8488 0.9168 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5523 0.1939 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 -1.0840 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9271 -1.0352 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 0.2619 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7816 0.0852 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 1.3652 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4097 1.3126 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -2.3651 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7755 0.0976 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -1.1096 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -2.2990 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5945 0.9779 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 -0.9744 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9214 2.3530 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 0.6248 2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 0.2039 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7453 0.3909 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -0.5851 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 1.5440 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 -0.4080 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7233 1.7211 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5032 0.7451 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 -0.5450 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3355 1.1679 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 2.2218 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.8695 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 -3.2279 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -1.8986 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 -2.9443 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 3.2669 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6739 3.1023 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9919 2.4269 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3803 2.6290 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0025 -0.3827 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9593 1.3286 3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3495 0.6694 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 1.1235 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 -1.4883 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 2.3148 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5063 -1.1696 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1780 2.6236 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0915 1.7676 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 13 2 0 0 0 0
5 27 1 0 0 0 0
5 47 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C22H20O5/c1-13(2)3-10-17-18(24)12-20-21(22(17)26)19(25)11-16(27-20)9-6-14-4-7-15(23)8-5-14/h3-9,11-12,23-24,26H,10H2,1-2H3/b9-6+
4.3 InChlKey
JCAGQYRMQLGPBF-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C=CC3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)/C=C/C3=CC=C(C=C3)O)O)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
