3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-5.7047 1.7770 -0.3290 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7430 0.1276 0.6596 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 0.7595 1.4060 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -0.3576 -0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 0.2684 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 1.5899 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 -0.7164 0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 -0.8248 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 -0.2117 1.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9244 0.9091 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8332 -0.5916 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 1.3898 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 -0.9338 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 0.3350 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 -0.5737 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 -0.7067 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 0.5120 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 -1.8081 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5675 -0.4721 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 0.6293 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9732 -1.6908 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 0.5898 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1610 1.1141 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6848 1.3884 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8873 -0.8117 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6273 -1.1482 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3095 2.3016 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4163 1.5951 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 -1.1299 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -1.8134 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 1.7864 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 2.3380 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 1.3752 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 -2.7619 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 -0.0974 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 -0.0464 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 1.5825 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5877 -2.5520 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
4.2 InChl
InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)
4.3 InChlKey
NGFUHJWVBKTNOE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C(=NC(=NC2=CC=C(C=C2)OC(F)(F)F)N)N
4.5 lsomeric SMILES
C1CCN(C1)/C(=N/C(=NC2=CC=C(C=C2)OC(F)(F)F)N)/N
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
