3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
3.6984 0.0004 -1.3113 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 1.2590 -2.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 -1.2466 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 2.7528 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 1.6944 3.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 2.4873 1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -0.0474 -0.6336 N 0 0 1 0 0 0 0 0 0 0 0 0
5.9754 -1.1831 1.8049 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 -2.6995 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 -2.3005 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 -1.1931 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -1.5787 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9743 -3.9991 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 -1.5738 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -2.9550 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -2.2013 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 -2.0388 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5342 1.2280 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 -1.8405 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -1.6779 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 1.5669 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 0.0341 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 2.0090 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 1.4390 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 1.2387 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 -1.1386 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 2.3231 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 1.7530 -2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 2.1951 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 1.2337 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 0.0074 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 2.2732 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 2.1788 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -0.9589 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -2.0746 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 -4.8133 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 -3.8758 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 -4.3253 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -1.3992 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -0.6268 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 -1.8179 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 -3.2351 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0303 -3.7757 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4977 -2.0606 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -2.3927 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 -2.1137 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 1.1851 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 2.0645 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -1.7670 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2764 -1.5076 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 2.1268 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.1064 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 2.1898 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -2.1133 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 1.6548 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 2.4372 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2345 2.1605 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9592 -0.0508 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 2.9756 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 1.2603 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6983 1.6211 3.3372 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 7 1 0 0 0 0
1 22 1 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
5 33 1 0 0 0 0
5 61 1 0 0 0 0
6 33 2 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 26 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
24 28 2 0 0 0 0
24 52 1 0 0 0 0
25 30 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
4.2 InChl
InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
4.3 InChlKey
WOHRHWDYFNWPNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3
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
