3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.7242 2.1132 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 -1.4346 0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5472 -2.3049 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 1.2101 1.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 1.6473 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 -1.0163 -2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 -0.1078 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7380 1.2236 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6626 -1.0010 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 -0.5626 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9139 1.6619 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 0.7689 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 -0.5723 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 -0.7310 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 -0.4456 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 -0.8240 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 0.4955 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 -1.8938 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 0.5591 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3742 -1.8301 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 -0.6037 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 2.8293 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8339 -1.5545 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3829 2.3731 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 2.7009 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -0.0439 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1047 -1.2499 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 -2.8582 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 1.5106 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9570 -2.7354 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8432 -0.5543 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 -2.4692 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 3.5040 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 2.1429 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 3.4267 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 2.1566 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 -1.9085 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 -0.5957 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 -2.2855 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 3.2728 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 2.6760 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0950 1.7756 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
6 13 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+
4.3 InChlKey
CRKKMWPCJTZZRE-CMDGGOBGSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C=CC(=O)C2=C(C=C(C(=C2O)OC)O)OC
4.5 lsomeric SMILES
COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C(=C2O)OC)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 |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
7. 相关靶点
8. 相关疾病
