3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-2.9477 -2.3222 0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 1.7484 -1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6270 1.5912 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 -1.9608 -1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 0.5768 0.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -0.2958 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 1.6918 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 1.0523 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 -1.0046 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 0.9832 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -0.3650 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 -0.9778 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 3.1369 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -0.4434 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -0.6231 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -1.0428 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 -1.5163 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 0.6730 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 0.1829 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 -1.1133 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 1.0762 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9611 -2.9637 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7955 1.9162 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 -0.8631 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 3.7506 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 3.2944 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 3.5183 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 0.4069 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 -1.9161 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 -2.5310 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 1.4078 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 2.6738 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0056 -1.8133 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 2.0979 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1591 0.9477 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -4.0042 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 -2.9900 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 -2.5251 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 2.6452 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 2.0848 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8539 2.0576 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O5/c1-11-15(20)10-16(23-3)17(18(11)21)14(19)9-6-12-4-7-13(22-2)8-5-12/h4-10,20-21H,1-3H3/b9-6+
4.3 InChlKey
OVJIHSNZSOFRQU-RMKNXTFCSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)OC)O
4.5 lsomeric SMILES
CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)O
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
