3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-3.5790 -0.3124 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 4.2898 -0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -1.1856 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 0.2898 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 -1.4471 0.5975 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3284 1.1950 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 0.7122 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 0.7537 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 -2.6905 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 0.4015 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6171 2.5471 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 2.0414 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 2.9673 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -0.0823 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6635 -2.5442 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -3.8714 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 0.8363 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 -1.4365 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5937 0.3894 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7837 -1.8833 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8361 -0.9704 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -1.6312 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -1.5451 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -1.4933 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 1.5428 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 -0.1030 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9061 1.2756 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 -0.3657 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 3.2865 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 2.3491 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -1.9342 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 -2.0785 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 -3.5146 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -4.7703 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 -3.9647 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 1.8975 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 -2.1544 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 4.4031 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4130 1.1002 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 -2.9421 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8440 -1.3184 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-(2-phenylethyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
4.2 InChl
InChI=1S/C19H20O2/c1-13(2)18-12-17-15(10-16(20)11-19(17)21-18)9-8-14-6-4-3-5-7-14/h3-7,10-11,18,20H,1,8-9,12H2,2H3/t18-/m1/s1
4.3 InChlKey
OEPUULIFNCDOLQ-GOSISDBHSA-N
4.4 Canonical SMILES
CC(=C)[C@H]1CC2=C(C=C(C=C2O1)O)CCC3=CC=CC=C3
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
