3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
3.7071 4.2122 0.8718 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 0.0793 2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7992 0.1586 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 -0.7537 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 -0.0350 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -0.8303 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 0.8992 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -1.8522 2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 0.1658 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 1.0079 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 0.2250 -1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 -0.1879 2.5401 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4170 1.7489 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 -3.2849 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -1.5705 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 0.6206 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -1.0927 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5694 0.7407 3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 1.9715 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6510 1.3532 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 2.9768 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 2.1854 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 1.7514 -2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 3.8088 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 3.4131 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 -0.4669 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3324 2.7726 -3.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -1.9539 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -2.7131 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -2.5769 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 -4.0954 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 -3.9593 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -4.7184 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 -1.8716 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 0.9891 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 -1.2196 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -3.4178 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -4.0158 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5004 -3.5194 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 -1.6223 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 -0.5713 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -2.2996 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 1.5818 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7143 0.7166 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4970 -0.1254 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3250 -1.0010 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 -1.3609 -3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -1.9215 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 1.7971 3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0893 0.5863 4.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5993 0.5530 4.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 2.9407 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 3.3074 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 -0.0232 2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 1.9352 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 0.7824 -3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 4.7656 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 -0.2508 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 -0.1087 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 2.3990 -4.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 3.7187 -3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 2.9725 -4.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 -2.2412 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 -1.9959 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3932 -4.6865 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 -4.4444 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -5.7945 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 54 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 23 2 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 53 1 0 0 0 0
22 25 2 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]pyridin-3-yl]ethanol
4.2 InChl
InChI=1S/C29H34FNO2/c1-7-11-24-27(26(20(6)32)29(19(4)5)31-28(24)18(2)3)23-15-14-22(30)16-25(23)33-17-21-12-9-8-10-13-21/h7-16,18-20,32H,17H2,1-6H3/b11-7+
4.3 InChlKey
HERVQUFQZXZOBU-YRNVUSSQSA-N
4.4 Canonical SMILES
CC=CC1=C(C(=C(N=C1C(C)C)C(C)C)C(C)O)C2=C(C=C(C=C2)F)OCC3=CC=CC=C3
4.5 lsomeric SMILES
C/C=C/C1=C(C(=C(N=C1C(C)C)C(C)C)C(C)O)C2=C(C=C(C=C2)F)OCC3=CC=CC=C3
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
