3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.9076 -2.3694 -1.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 -0.6427 1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7231 -2.6059 -1.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 3.6884 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2138 1.8190 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 -1.8112 -0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7266 -0.3441 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8701 -1.6186 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 -2.0646 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -0.7102 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 0.1625 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2171 0.4804 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 1.5225 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 0.6704 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 -1.2410 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 1.8402 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 2.3613 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 1.5202 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 -0.3913 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 0.9894 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 -1.2553 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 -2.3648 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 -1.1365 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -2.5244 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 0.0893 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4854 1.9236 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 1.1003 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 -2.3150 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 2.4886 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -3.3327 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 2.5941 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3480 -0.8107 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 -1.8277 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.9385 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0909 -0.4953 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 3.8751 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8981 2.7389 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 30 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one
4.2 InChl
InChI=1S/C16H16O5/c1-21-15-9-12(18)6-7-13(15)16(20)14(19)8-10-2-4-11(17)5-3-10/h2-7,9,16-18,20H,8H2,1H3
4.3 InChlKey
BAVJPTQBNBQJFK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)C(C(=O)CC2=CC=C(C=C2)O)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
