3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
0.8474 -1.5702 -0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 -0.7525 -0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7256 -1.7793 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 1.7438 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 0.9535 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 2.2362 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 0.4854 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 1.1746 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 -0.7525 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 1.3150 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 0.6317 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 0.7252 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 -1.1701 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 0.8973 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 -0.3452 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 -0.3607 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 -0.2672 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -0.8102 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -2.4954 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5531 0.1404 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 2.6159 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 1.1200 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1641 1.5797 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 0.0954 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8557 2.9280 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 2.8496 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 2.2856 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3752 0.9716 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 1.1409 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -2.1380 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 1.5875 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0627 -0.7762 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -0.6132 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -2.0441 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 -3.3637 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 -2.8296 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5195 0.3095 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 1.0770 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5107 -0.3436 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1054 -2.0388 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(2,4-dimethoxyphenyl)propyl]phenol
4.2 InChl
InChI=1S/C17H20O3/c1-19-16-11-8-14(17(12-16)20-2)5-3-4-13-6-9-15(18)10-7-13/h6-12,18H,3-5H2,1-2H3
4.3 InChlKey
ITRWHPPVRARAPO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)OC
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
