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
4.3555 -0.0351 0.8208 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 0.5382 1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 -0.6555 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 -0.3853 0.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9230 1.8233 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -1.1192 1.3761 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5752 1.4984 -0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 1.2595 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 -1.5669 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 2.3258 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 1.1782 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -1.3023 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -2.2688 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 -1.7399 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 3.3458 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 2.1983 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -2.7060 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 -2.4415 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 3.2821 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -1.4693 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 -1.2409 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 -0.9750 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 0.1009 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 0.3552 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -0.9615 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 2.3897 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 0.3489 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 -0.7527 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 -2.5136 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 4.1886 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 2.1494 -2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8408 -3.2580 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 -2.7902 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 4.0760 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -1.6790 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 0.8046 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0149 2.1703 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3155 1.4487 -0.9532 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 8 1 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 38 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 24 1 0 0 0 0
7 37 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 3 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[3-(benzenesulfonamido)phenyl]-N-hydroxypent-2-en-4-ynamide
4.2 InChl
InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+
4.3 InChlKey
QRPSQQUYPMFERG-LFYBBSHMSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#CC=CC(=O)NO
4.5 lsomeric SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#C/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
