3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
11.6081 -0.2456 0.7692 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -0.1901 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 1.3869 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0637 -0.4282 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6714 -0.8900 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -0.2614 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5131 0.8817 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 0.2827 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 0.3165 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7233 -0.9026 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6488 0.3175 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 0.3510 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3207 -0.4844 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8491 1.0519 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 0.7355 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6018 1.0767 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 -0.8428 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 -0.0684 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9377 0.6758 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3678 -1.2437 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 1.6923 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 2.0577 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9925 -1.4999 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7674 -0.5785 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3927 -0.9296 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0714 -2.2609 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 1.4527 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6271 1.5678 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 0.9462 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9978 0.8603 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 -0.2414 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 -0.3800 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4996 -1.4885 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5825 -1.5582 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 1.7769 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 1.9833 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 -1.4528 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 -1.1236 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6704 1.2759 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6372 -2.1445 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 2.4806 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 3.0989 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8065 -2.0829 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8791 -2.1455 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 -1.6414 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3333 -0.2330 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1459 -1.7181 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5180 -0.2210 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5561 -2.8742 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1464 -2.3426 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8877 -2.6748 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
5 46 1 0 0 0 0
6 14 2 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 22 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]pyridin-3-yl]ethenyl]-N-methylaniline
4.2 InChl
InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+
4.3 InChlKey
YNDIAUKFXKEXSV-NSCUHMNNSA-N
4.4 Canonical SMILES
CNC1=CC=C(C=C1)C=CC2=CN=C(C=C2)OCCOCCOCCF
4.5 lsomeric SMILES
CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCCF
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
