3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
-4.8317 -0.0427 -0.9884 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8114 -1.7630 2.3416 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 2.7357 -2.1675 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 1.4371 -1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 -0.8147 -1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2824 -1.9265 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 2.4476 1.9722 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 -1.8206 -1.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -0.6138 -0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 -1.6625 0.8026 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0446 1.1537 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -0.0764 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8224 1.5165 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 0.8000 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 1.7549 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3583 -0.9480 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4621 -0.9960 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 2.7052 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 0.9288 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 3.0035 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6529 -2.3938 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7927 -0.0990 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 1.5988 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6129 -0.2548 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2312 -1.9879 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5754 -2.3405 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 1.0848 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 -0.7687 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3208 -0.9496 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 -1.4121 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0437 -0.6416 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6070 -0.2954 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -1.3202 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0529 0.3203 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6160 0.6665 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3390 0.9743 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7973 0.9406 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7371 -0.4742 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.2185 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 3.7450 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0909 -3.1445 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 -0.8012 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4644 -2.7384 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2173 -2.5422 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3282 -1.6711 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7626 -3.3710 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5812 -2.2806 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5472 1.6176 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 -1.7246 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 -0.2303 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8292 -1.1428 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0491 -0.5256 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 -2.1653 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6154 0.5605 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8386 1.1764 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1245 1.7235 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 33 2 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 30 2 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 13 2 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
8 21 2 0 0 0 0
9 22 1 0 0 0 0
9 33 1 0 0 0 0
9 50 1 0 0 0 0
10 30 1 0 0 0 0
10 33 1 0 0 0 0
10 53 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
31 34 1 0 0 0 0
31 51 1 0 0 0 0
32 35 2 0 0 0 0
32 52 1 0 0 0 0
34 36 2 0 0 0 0
34 54 1 0 0 0 0
35 36 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
4.2 InChl
InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
4.3 InChlKey
UFICVEHDQUKCEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(N=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=S)NC(=O)CC5=CC=CC=C5)F
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
