3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
0.8751 2.6279 -0.4352 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 3.7168 0.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6913 2.8530 -1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -1.6461 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 -2.4811 0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 1.8696 0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8118 -2.8019 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 -1.7004 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 1.4365 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 -0.4551 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2266 -1.4814 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 0.5481 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 1.3742 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 -0.4024 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 0.4236 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 1.1693 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 1.9349 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 0.7331 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 1.2173 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -3.2638 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 -3.7599 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -0.0519 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5518 -0.5191 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6250 -1.3414 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0968 -1.1343 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5375 -1.5305 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 0.5759 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 2.0532 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6606 -1.0760 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 0.3850 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 1.0135 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 2.4530 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 1.0677 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -2.6552 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 -3.2955 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 -4.2769 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6164 -4.7373 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2209 -3.8931 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7779 -3.4322 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 -0.3118 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6364 -0.3014 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 -1.5092 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7727 -3.0896 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 24 1 0 0 0 0
8 42 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
4.2 InChl
InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+
4.3 InChlKey
FECGNJPYVFEKOD-VMPITWQZSA-N
4.4 Canonical SMILES
CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C=CC(=O)NO
4.5 lsomeric SMILES
CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)/C=C/C(=O)NO
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
