3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
3.5520 -4.4603 0.5925 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 -0.0878 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -1.5663 3.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9834 0.7483 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 0.0805 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2713 0.3394 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 0.5361 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 1.2848 2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -0.9776 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 -0.7850 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 -0.3083 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 -1.8698 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 -0.1062 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 1.8137 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 2.8102 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3005 0.8913 2.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 -1.4639 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -1.3987 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -0.4774 2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1334 -3.2159 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 -2.2737 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 -0.9853 -3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -4.0911 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5127 -3.6199 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 0.6361 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 -1.7128 -4.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 2.0563 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 2.4206 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 3.0123 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9670 3.7409 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 4.3326 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 4.6968 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 -0.2292 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 1.0609 3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 0.0380 -3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8107 -1.1678 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 0.4624 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 1.9624 -3.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 2.4754 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 2.1303 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 3.1576 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 3.1095 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 3.3313 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9906 1.1463 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 1.4083 3.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3775 -0.1871 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4693 -2.4363 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 0.4391 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 -3.6012 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 -1.9323 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -0.0125 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 -5.1391 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 0.1943 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 0.6059 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 -1.8909 -4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -2.6790 -4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 -1.1105 -5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 1.6844 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 2.7396 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7686 4.0245 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 5.0765 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 5.7246 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 17 1 0 0 0 0
11 19 1 0 0 0 0
12 18 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
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 2 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 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 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
32 62 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]pyridine-3-carbaldehyde
4.2 InChl
InChI=1S/C28H30FNO2/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/h6-16,18-19H,17H2,1-5H3/b10-6+
4.3 InChlKey
KOOZCEDDEOUKIE-UXBLZVDNSA-N
4.4 Canonical SMILES
CC=CC1=C(C(=C(N=C1C(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=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
