3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 0 0 0 0 0 0999 V2000
-3.2424 -1.5930 1.0488 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 -3.3056 2.9331 F 0 0 0 0 0 0 0 0 0 0 0 0
10.4119 -0.7536 -3.9614 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 2.7425 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8449 1.5111 1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 -2.4412 1.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8187 3.6181 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 0.7903 1.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 1.7793 -0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 -3.5412 -1.9804 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8256 1.5678 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7176 -0.0516 0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 2.6529 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0872 3.3668 2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 4.1499 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 2.0722 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9574 1.9147 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 -0.0190 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7609 1.1327 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -1.2829 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 0.4347 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 1.0876 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9163 0.5412 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 -2.0928 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -0.3751 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3969 0.4507 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8119 -0.0956 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 -1.6390 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5522 -0.1409 -3.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 -2.7916 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0484 -2.4586 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -2.8424 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -3.5042 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 -1.7277 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8724 -2.4151 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6874 -1.1425 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -3.8431 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1007 0.0642 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3968 0.7507 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8033 -1.6812 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0293 -1.0604 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 0.5248 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0987 2.2102 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5659 3.0235 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3018 4.4124 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0758 3.3437 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 3.4291 3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 4.7570 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8099 4.6177 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 0.3897 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0372 2.1884 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1268 -1.6497 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 1.4006 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 1.5446 -3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1845 0.5354 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 -0.0031 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1950 0.4150 -4.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7118 -0.5571 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -3.8048 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 -2.6070 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1552 -0.0115 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3179 1.3753 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -4.4024 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 -2.5629 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9216 -1.4625 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1214 2.2801 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0219 2.8681 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8661 1.4628 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9157 1.3987 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6799 2.3768 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8369 3.8094 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2642 4.8400 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4506 3.7991 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6076 5.2305 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 34 1 0 0 0 0
2 24 1 0 0 0 0
3 29 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 50 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 51 1 0 0 0 0
10 32 2 0 0 0 0
10 37 1 0 0 0 0
11 39 1 0 0 0 0
11 43 1 0 0 0 0
11 66 1 0 0 0 0
12 36 2 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 25 2 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 27 2 0 0 0 0
23 55 1 0 0 0 0
24 28 2 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 35 1 0 0 0 0
33 37 2 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 60 1 0 0 0 0
36 40 1 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
38 42 2 0 0 0 0
39 61 1 0 0 0 0
39 62 1 0 0 0 0
40 41 2 0 0 0 0
40 64 1 0 0 0 0
41 65 1 0 0 0 0
42 69 1 0 0 0 0
43 44 1 0 0 0 0
43 67 1 0 0 0 0
43 68 1 0 0 0 0
44 70 1 0 0 0 0
44 71 1 0 0 0 0
45 72 1 0 0 0 0
45 73 1 0 0 0 0
45 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
4.2 InChl
InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
4.3 InChlKey
WLAVZAAODLTUSW-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)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
