3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-4.6726 2.1919 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 2.3238 -0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -2.2445 -1.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4281 0.5847 1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -0.6265 -0.1205 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5329 0.1700 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -1.6870 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -1.1329 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -0.4832 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 1.5388 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 0.2321 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 1.6009 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 2.2542 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5612 -1.1722 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 -0.4722 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 -3.0018 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -0.5439 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 -1.2804 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 -0.7898 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 3.7163 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 0.5664 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 -1.6842 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 1.0282 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0199 -1.2224 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 0.1337 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6502 0.0464 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 -1.8514 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 -0.2992 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1900 -1.6157 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -1.5512 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 3.3149 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2877 -0.3894 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 -1.9608 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -0.7588 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -0.9924 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1574 -3.4199 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -3.7069 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4760 3.1320 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 -0.0325 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 4.2423 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 3.8939 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 4.1312 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 1.2928 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 -2.7447 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 2.0864 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8376 -1.9294 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0421 -0.1681 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 14 1 0 0 0 0
7 16 2 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-hydroxy-2-methoxy-5-[(2S)-3-methylbut-3-en-2-yl]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m0/s1
4.3 InChlKey
SWPKMTGYQGHLJS-RNVIBTMRSA-N
4.4 Canonical SMILES
CC(C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C
4.5 lsomeric SMILES
C[C@H](C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O)C(=C)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 |
| 胀果甘草 |
Inflated Licorice |
Glycyrrhiza inflata |
7. 相关靶点
8. 相关疾病
