3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
5.8859 -3.4825 1.0229 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 1.6981 -1.0014 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 2.8078 -0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 1.7375 -2.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 -3.9478 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5207 -3.3577 -1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 1.3616 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 1.1043 0.7543 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4039 -0.3008 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 2.1664 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -0.4748 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 0.6748 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 1.9273 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 0.5028 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 2.9715 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 1.5512 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 -0.8095 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 2.7847 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 -1.7699 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5214 1.3800 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 0.2344 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -3.0914 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 -0.8247 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 0.1746 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 -1.9798 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 -0.9804 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 -2.0576 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 1.1968 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 -1.0554 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 -0.4952 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 2.1783 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 3.1574 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -0.5857 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3365 -1.4151 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 1.1286 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 3.9398 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 -1.2917 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4182 -0.6594 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 3.6134 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 -1.3390 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 -1.9724 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 1.2455 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1191 2.2655 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9978 0.5387 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 -0.7872 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 1.0039 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -2.8122 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 -1.0263 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3868 -4.7963 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
5 22 1 0 0 0 0
5 49 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(6R)-6-[(4-chlorophenyl)sulfonylamino]-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
4.2 InChl
InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1
4.3 InChlKey
HWEOXFSBSQIWSY-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=C(C2=C(CC(CC2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1)CCC(=O)O
4.5 lsomeric SMILES
CC1=C(C2=C(C[C@@H](CC2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1)CCC(=O)O
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
