3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.2128 -2.5912 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1849 -0.9634 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 -1.1517 -1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2098 -2.9741 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9093 2.3569 -0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 1.1039 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 0.0919 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 0.5571 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 2.4565 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2142 0.2203 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 -0.1112 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 -0.8791 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 0.7150 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 3.5874 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 -0.6938 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 -0.6217 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 -1.7930 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 0.2042 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 -1.7004 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9388 -0.4640 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 4.7871 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 3.5429 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 4.7731 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2132 -2.1933 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1966 -2.2830 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2883 -3.2370 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6092 -2.7395 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 1.3447 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 1.0023 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -0.2447 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -0.9686 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 1.2168 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 3.5825 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 -0.6158 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 -1.1415 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 -2.5729 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 0.3279 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 5.7312 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6824 3.4774 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 5.6961 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 -4.1824 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0582 -2.9195 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7476 -3.3579 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0971 -2.0962 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6055 -3.7651 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1510 -2.7196 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 9 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 17 2 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 32 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
4.2 InChl
InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
4.3 InChlKey
KHOITXIGCFIULA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
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
