3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
2.9856 1.8276 1.3190 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 1.8830 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 -0.2558 -0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1628 1.8351 2.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6210 2.8745 0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -2.4648 1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -4.2365 -0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -4.5843 1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4719 0.2838 0.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 -1.7890 0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 0.8126 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0952 2.0072 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -0.4895 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5311 1.0244 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 0.7127 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2704 1.8441 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 1.8705 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 -0.0748 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 2.3330 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 1.3685 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 2.3461 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 1.3816 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -1.0991 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 0.6179 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -1.4304 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 -1.8405 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 0.2866 -2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -0.7375 -3.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -2.4511 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -3.8559 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1623 2.0723 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8001 2.9574 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 1.9173 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3870 -0.4517 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1075 -1.3528 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -0.6763 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 1.9705 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6184 1.0383 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 0.2230 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -0.4865 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 2.7118 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 0.9744 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9370 2.7284 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 1.0070 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 1.4059 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 -2.2288 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7785 0.8231 -3.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -0.9966 -4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3433 -1.2574 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 -2.4879 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 -1.8635 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 -5.1536 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 15 2 0 0 0 0
6 26 2 0 0 0 0
7 30 1 0 0 0 0
7 52 1 0 0 0 0
8 30 2 0 0 0 0
9 18 1 0 0 0 0
9 40 1 0 0 0 0
10 26 1 0 0 0 0
10 29 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
4.2 InChl
InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
4.3 InChlKey
BTGNGJJLZOIYID-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)O
4.5 lsomeric SMILES
-
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
