3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
6.5893 0.7795 -0.0909 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9192 2.5676 0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 0.0373 0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 0.3886 1.7803 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 0.0497 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 1.4391 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -0.1004 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 -1.1764 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 -0.4941 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 0.5558 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 1.5140 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3517 -0.8606 2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 -1.0132 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 2.5937 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 0.5270 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -2.4244 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -0.2651 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -0.6554 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4659 2.7434 -2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 -0.9933 3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1864 -2.0980 -2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 3.8230 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 0.3945 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 -3.5091 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 3.8978 -2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 -0.3659 3.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 -3.3457 -2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 0.2897 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -2.0081 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -0.1179 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 -2.4157 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8797 -1.4706 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 1.7131 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -0.9362 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 1.0728 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 0.6587 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -1.4001 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 -0.0831 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 2.5841 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 1.0865 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -2.6043 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 2.8050 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0550 -1.5938 4.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 -1.9756 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 4.7239 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8057 0.8732 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -4.4836 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 4.8560 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2605 -0.4733 4.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -4.1918 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 -2.7624 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 -3.4690 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8960 -1.7878 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 2.0438 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 33 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 10 2 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 17 2 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
11 19 1 0 0 0 0
11 36 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 22 2 0 0 0 0
14 39 1 0 0 0 0
15 23 2 0 0 0 0
15 40 1 0 0 0 0
16 24 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 25 2 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 27 2 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-fluoro-6-(1-tritylimidazol-4-yl)benzaldehyde
4.2 InChl
InChI=1S/C29H21FN2O/c30-27-18-10-17-25(26(27)20-33)28-19-32(21-31-28)29(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-21H
4.3 InChlKey
SRVOKSJOOBNPGR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C5=C(C(=CC=C5)F)C=O
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
