3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-7.0826 -0.3283 1.0378 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 -0.8181 -0.8331 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5949 -3.0913 0.9748 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 -1.4171 2.2801 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 -3.0196 2.0159 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2617 0.7971 1.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1549 -1.2783 0.8147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5725 3.9194 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 -0.6633 -0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 3.3037 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 -2.4980 -1.1028 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -1.5643 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0177 -0.7894 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -2.2103 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 0.3093 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 -1.2244 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 -1.1796 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -0.2298 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0836 1.6748 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 0.7258 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 1.1187 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 1.0125 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 3.0633 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 2.2997 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 0.0560 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 4.6480 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9525 -0.6200 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 -0.1729 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 4.7793 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9956 -1.5250 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 -1.0776 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4869 -1.7538 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5863 -2.2464 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 -2.3584 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8249 -1.4962 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7106 -0.3398 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -2.7407 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9428 -2.9693 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8072 1.0793 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 0.7892 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 -0.4893 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -1.7485 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 1.6854 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 2.6218 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 -2.8036 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -3.2254 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 4.8798 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 5.3782 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 -0.4459 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 0.3458 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 4.5449 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 4.1041 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 5.8022 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3177 -1.2557 -3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 -2.4543 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 33 1 0 0 0 0
8 23 2 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
4.2 InChl
InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
4.3 InChlKey
WRUWGLUCNBMGPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C2=C(C1=O)C=C(S2)C(=NC3CCS(=O)(=O)CC3)N)C4=CC(=CC=C4)C(F)(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
