3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
3.2468 4.6769 0.7010 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 1.2539 3.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8856 0.2039 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 -0.9317 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 -0.6665 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 0.9304 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3035 0.2459 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 -0.2473 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8606 -1.4329 2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 -0.5635 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 0.6849 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 1.8918 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 0.4763 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3431 -1.1278 2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 -2.9510 2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 -2.0333 -2.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6361 -0.2107 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 1.3769 -2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 1.4999 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 3.2246 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 2.4408 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0130 0.9673 -3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 4.1654 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 3.7734 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 -0.4605 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 1.7143 -4.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -1.8545 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 -2.8982 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 -2.1063 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3945 -4.1941 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -3.4022 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 -4.4459 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 -1.1775 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7244 0.0234 -3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 -0.4649 3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 1.0125 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 -1.4320 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4944 -0.0550 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 -1.6577 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -3.3454 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -3.4826 3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 -3.1869 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 -2.2213 -3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 -2.2843 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 -2.7175 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 0.8464 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 -0.3940 -3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 -0.8069 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 2.3009 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 3.5481 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 2.1617 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 0.0433 -2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 5.2030 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 1.3652 4.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 -0.4911 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 0.0665 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 1.0832 -5.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1683 2.6308 -4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 1.9874 -4.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -2.7134 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 -1.3010 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 -5.0065 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2314 -3.5984 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7104 -5.4547 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 54 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 35 1 0 0 0 0
13 36 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 22 2 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]pyridin-3-yl]methanol
4.2 InChl
InChI=1S/C28H32FNO2/c1-6-10-23-26(24(16-31)28(19(4)5)30-27(23)18(2)3)22-14-13-21(29)15-25(22)32-17-20-11-8-7-9-12-20/h6-15,18-19,31H,16-17H2,1-5H3/b10-6+
4.3 InChlKey
LFQHRWMDLZPDDH-UXBLZVDNSA-N
4.4 Canonical SMILES
CC=CC1=C(N=C(C(=C1C2=C(C=C(C=C2)F)OCC3=CC=CC=C3)CO)C(C)C)C(C)C
4.5 lsomeric SMILES
C/C=C/C1=C(N=C(C(=C1C2=C(C=C(C=C2)F)OCC3=CC=CC=C3)CO)C(C)C)C(C)C
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
