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
-4.2596 3.3793 -0.9125 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 -2.4138 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3440 1.0417 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3376 3.7387 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 -2.4852 -0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1431 3.0061 0.2282 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -1.1165 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 -1.9033 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 -2.9768 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 -0.7287 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 -3.3196 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -2.0005 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 -0.3895 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -0.9876 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 -0.1195 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -1.2519 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 0.9613 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 1.1112 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 -0.2640 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 2.1972 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 0.8219 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8580 2.0527 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 1.6467 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 -4.0411 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 0.2918 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 -3.1429 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5926 -4.3711 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4578 -3.0751 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 -3.0154 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8145 -0.9353 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 0.0354 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 1.5789 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 1.2598 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 -1.2136 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1956 0.7099 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5365 2.8985 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2799 3.5374 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4475 3.8410 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 23 2 0 0 0 0
4 6 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 23 1 0 0 0 0
6 37 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
4.2 InChl
InChI=1S/C17H15FN2O3/c1-20-11-12(9-15(20)6-8-17(22)19-23)5-7-16(21)13-3-2-4-14(18)10-13/h2-11,23H,1H3,(H,19,22)/b7-5+,8-6+
4.3 InChlKey
QRDAPCMJAOQZSU-KQQUZDAGSA-N
4.4 Canonical SMILES
CN1C=C(C=C1C=CC(=O)NO)C=CC(=O)C2=CC(=CC=C2)F
4.5 lsomeric SMILES
CN1C=C(C=C1/C=C/C(=O)NO)/C=C/C(=O)C2=CC(=CC=C2)F
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
