3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
3.8126 -1.8183 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 -0.0720 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 -1.3415 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 2.6207 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 1.5951 -1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 0.6379 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 -0.4790 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0981 -0.7227 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 1.5194 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 0.1547 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 1.2758 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 0.8987 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 0.3159 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 0.0444 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6348 0.5452 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 -1.0470 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0810 0.6561 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 -3.0164 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -1.5270 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2575 0.1764 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9763 0.4986 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 -0.9152 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 1.9593 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 -0.2664 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 1.1612 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -1.5672 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 1.5089 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 -2.0285 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 2.6922 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 -3.3213 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 -2.8805 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 -3.8070 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9641 -2.3797 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2069 0.6526 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8971 1.5902 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 0.1095 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8797 0.2230 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1312 -1.2894 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 12 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+
4.3 InChlKey
KVDNSLPRNTZIKF-CMDGGOBGSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O)OC
4.5 lsomeric SMILES
COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 钓樟枝叶 |
Largeleaf Spicebush Branch-leaf |
Lindera umbellata [Syn. Lindera erythrocarpa ] |
7. 相关靶点
8. 相关疾病
