3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.8582 0.0136 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -0.8849 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 -2.2095 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -0.8759 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 -1.3191 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 -0.4308 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 -3.0979 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 1.1456 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 -2.6526 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -2.6988 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9905 0.4906 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4438 1.5934 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 0.7794 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -2.5861 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 1.0691 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 2.5339 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 0.6339 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9755 1.1937 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 -3.2397 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6914 1.4852 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1893 2.9501 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 0.9023 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 1.4621 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 2.4258 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1827 1.3165 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 0.6114 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -4.1430 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 0.9095 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 1.9529 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9643 -3.3493 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 0.7241 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 1.1411 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 -1.5559 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 -2.9180 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -3.2129 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 0.3334 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1542 2.9481 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9092 0.3096 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 1.3087 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 -3.3308 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 -3.5915 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4052 1.0762 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 3.6820 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3211 0.7882 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7428 1.7840 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 2.7495 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2439 1.5252 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-bis(phenylmethoxy)-1-prop-1-en-2-ylbenzene
4.2 InChl
InChI=1S/C23H22O2/c1-18(2)22-14-13-21(24-16-19-9-5-3-6-10-19)15-23(22)25-17-20-11-7-4-8-12-20/h3-15H,1,16-17H2,2H3
4.3 InChlKey
BMUQCXQKEZAKPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C1=C(C=C(C=C1)OCC2=CC=CC=C2)OCC3=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
