3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
2.3913 -0.2681 -0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -0.2192 -0.8446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 2.2265 -0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5421 2.4612 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 1.7450 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 0.4108 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 2.4250 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 1.7707 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 3.6571 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 2.9233 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1856 0.4365 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 -0.2434 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 2.4985 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 -1.4307 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -1.3778 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 -1.5907 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0772 -1.5445 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 3.6203 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -2.3346 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 -0.9959 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 -0.9460 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -2.2982 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2300 -2.4835 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0744 -1.1448 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 -1.1010 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1962 -2.4532 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8381 -1.8886 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 -1.8547 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 1.7882 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 3.4683 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 3.3404 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 4.0998 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 4.4446 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 3.6797 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 3.3590 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 2.0783 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 -1.2777 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 -2.3068 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 -1.3618 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -2.2565 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 -1.2974 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 4.5672 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 3.4101 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4728 3.6878 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3967 -2.8012 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1189 -0.4114 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -0.3539 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 -2.7677 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 -3.0621 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5480 -0.6808 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5696 -0.6341 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7765 -3.0394 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9061 -2.0042 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8948 -1.9750 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]ethanone
4.2 InChl
InChI=1S/C25H26O3/c1-18(2)22-14-23(19(3)26)25(28-17-21-12-8-5-9-13-21)15-24(22)27-16-20-10-6-4-7-11-20/h4-15,18H,16-17H2,1-3H3
4.3 InChlKey
RLXQJELUJMDJFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C(C=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)C(=O)C
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
