3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-2.4734 -1.3571 -0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 3.1243 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 -1.8323 0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1208 -0.1072 2.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9201 0.4839 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 0.8766 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6285 0.4616 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 -0.0638 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 0.3220 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 2.1956 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5295 -0.0031 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7645 1.6447 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 2.5813 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -1.2155 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0989 -0.6385 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5067 -0.1447 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9908 -1.6175 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8623 -2.2992 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -0.5982 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -0.9894 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 -0.1767 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5385 -0.6638 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0178 0.1884 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8755 -0.2987 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6154 0.1274 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1205 1.2916 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5042 -0.2686 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 0.7444 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 1.9824 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6138 3.6083 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 0.8952 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1469 -0.7909 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9712 -1.9263 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 -2.4502 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -2.1292 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6272 -3.2397 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7734 -2.4573 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 -2.0414 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 -1.8695 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 2.6999 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -0.9946 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5895 0.5198 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3356 -0.3483 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -0.4210 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2768 0.7520 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 44 1 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
4.3 InChlKey
NXBYIJSAISXPKJ-WEVVVXLNSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
| 烟草 |
Common Tobacco |
Nicotiana tabacum |
7. 相关靶点
8. 相关疾病
