3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
0.9176 -2.3385 -0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 1.5031 -0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 2.3322 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 -3.2627 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -3.4225 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 -1.9614 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 -3.3391 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -4.4653 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -1.7960 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -1.0320 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 -2.4594 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 -0.6179 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 0.1460 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 0.3530 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 -1.2935 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 -0.0105 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 -1.5072 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 1.0732 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -0.4236 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9340 1.9785 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 0.8666 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 3.4873 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 2.5163 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6243 1.9246 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 3.2862 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 2.1093 2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 3.4710 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 2.8824 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -4.3601 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -3.4768 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5040 -3.3133 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -4.2801 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -2.5314 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 -4.3714 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 -5.4070 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 -4.5650 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 -2.5399 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 -1.1399 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 -2.4619 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 -3.4037 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 -0.5082 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 0.8952 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 0.1411 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 -2.5068 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2460 -0.5842 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 1.5409 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 1.7285 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 1.7068 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 3.8853 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9939 3.7960 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 3.9402 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 1.3374 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 3.7444 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 1.6547 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 4.0747 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 3.0285 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
4.2 InChl
InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3
4.3 InChlKey
YREQHYQNNWYQCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=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
