3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-2.4782 2.0465 0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 -0.2554 -0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 -1.1299 -1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 -0.2704 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 0.0148 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 -0.2767 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 0.2029 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 -0.0371 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 0.0776 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9002 0.7550 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -1.5910 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 0.4675 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 -1.1574 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 1.1961 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 -1.8785 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -0.8492 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -1.2739 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5099 1.0796 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1480 -0.1555 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 3.0349 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0650 1.0012 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 -0.7157 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 1.2038 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 -0.5124 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 -2.4010 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 1.2246 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -2.0367 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 2.1636 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1330 -2.9062 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1114 -2.2419 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 1.9542 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7666 4.0014 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 3.1026 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 2.8815 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 -0.3035 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5864 -1.1933 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 8 2 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one
4.2 InChl
InChI=1S/C16H16O4/c1-20-16-10-14(18)7-4-12(16)9-15(19)8-11-2-5-13(17)6-3-11/h2-7,10,17-18H,8-9H2,1H3
4.3 InChlKey
MFOUUOIYBNKWEE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)CC(=O)CC2=CC=C(C=C2)O
4.5 lsomeric SMILES
-
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
