3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-1.6601 -0.9965 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 1.9712 0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -3.4706 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -2.1723 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 2.6778 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 2.1709 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2076 -2.0683 -1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 -0.6567 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -0.5068 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -0.1188 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 0.0009 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 0.2111 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 0.6312 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -1.6725 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 1.1092 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 -1.8224 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 -0.6093 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 -2.3302 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 1.5722 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 0.9854 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 0.9720 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -1.5190 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 -1.1826 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6809 0.0605 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 2.2525 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 2.9649 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 3.0826 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 1.7840 2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -3.3207 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 0.9009 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4314 -0.4931 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3995 0.8671 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -2.3410 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 0.4380 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 -2.4879 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7357 0.3244 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -1.6752 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 3.8461 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4705 3.2858 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7405 2.3181 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0520 3.2698 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 4.0513 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 2.6492 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 2.4962 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 0.7762 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 1.9856 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 2.7174 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -2.7334 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 -2.8433 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -4.3153 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0913 -1.6725 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 23 1 0 0 0 0
7 51 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 30 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 21 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
20 25 2 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one
4.2 InChl
InChI=1S/C22H22O7/c1-11(2)5-6-12-7-13(8-17(27-3)19(12)25)21-22(28-4)20(26)18-15(24)9-14(23)10-16(18)29-21/h5,7-10,23-25H,6H2,1-4H3
4.3 InChlKey
TVJIUFQDDVFOCS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)OC)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
