3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
2.0962 -1.7299 -1.3870 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 -2.7469 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -1.9303 -2.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 -0.0047 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.6762 2.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -0.2355 -1.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -1.1068 2.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 0.2909 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8426 1.8209 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 2.4270 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -1.4370 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 -0.2728 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 -0.9441 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 -1.7055 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 -0.9777 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 2.6614 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 2.7388 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 -0.7126 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -1.4742 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 -0.7385 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 3.2219 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 3.2992 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9816 3.5407 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 0.5059 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 -1.7521 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 0.7366 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8509 -1.5215 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2250 -0.2771 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 -0.0279 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 2.1821 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 2.2093 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 0.3907 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -0.7223 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 -2.0983 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 2.4196 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 2.5511 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -0.3225 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 -1.6872 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 -1.4488 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 3.4090 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 3.5452 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 3.9751 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 1.3069 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 -2.7281 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5672 1.7054 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5901 -2.3106 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2554 -0.0975 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9526 -1.0491 3.4553 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 11 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 48 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N-hydroxy-3-phenyl-2-[(4-phenylphenyl)sulfonylamino]propanamide
4.2 InChl
InChI=1S/C21H20N2O4S/c24-21(22-25)20(15-16-7-3-1-4-8-16)23-28(26,27)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,23,25H,15H2,(H,22,24)/t20-/m1/s1
4.3 InChlKey
UPCAIRKRFXQRRM-HXUWFJFHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3
4.5 lsomeric SMILES
C1=CC=C(C=C1)C[C@H](C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3
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
