3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
3.7383 -0.7662 -0.9809 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 -1.2910 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -0.5523 -2.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 3.7258 1.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 2.1571 2.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7654 -0.5857 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 0.6915 -0.0851 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.2436 1.1169 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5071 1.5919 0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 2.9080 -0.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -2.6210 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4653 -2.9127 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0623 -1.1519 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -1.6278 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 0.7650 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 -1.8978 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -2.4715 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5088 -2.2178 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 1.2549 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 2.4458 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 1.6491 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 -3.6850 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -3.3651 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -3.1113 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 2.3547 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -2.1547 -2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 -1.6244 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 2.0994 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 0.9604 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 2.9063 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 3.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 2.6492 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 1.5104 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 -4.6408 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3090 2.4943 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2116 -2.7466 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5887 -3.2706 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 -3.0747 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 -3.7926 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2238 -1.0535 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8923 -0.6762 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 -1.4816 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6164 -1.6583 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 2.2683 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 1.1119 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -3.8144 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 -3.3627 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 -2.7442 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -2.4630 -3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -1.1159 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3806 -0.5475 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 -2.0382 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 -1.8757 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5895 2.3342 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 0.3274 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 3.7243 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 3.5772 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 4.4603 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 3.3034 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 1.2788 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 -4.1073 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 -5.4160 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 -5.1524 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7119 4.3044 1.8786 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 16 1 0 0 0 0
4 35 1 0 0 0 0
4 64 1 0 0 0 0
5 35 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 20 2 0 0 0 0
9 15 2 0 0 0 0
9 30 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
10 56 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
18 24 2 0 0 0 0
18 27 1 0 0 0 0
19 28 2 0 0 0 0
19 29 1 0 0 0 0
20 31 1 0 0 0 0
21 35 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 32 2 0 0 0 0
25 33 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
29 33 2 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-N-(2,4,6-trimethylphenyl)sulfonylanilino]acetic acid
4.2 InChl
InChI=1S/C25H29N5O4S/c1-17-14-18(2)24(19(3)15-17)35(33,34)30(16-23(31)32)21-8-6-20(7-9-21)27-22-10-11-26-25(28-22)29-12-4-5-13-29/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,31,32)(H,26,27,28)
4.3 InChlKey
IIPYRKNROAWEPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC(=O)O)C2=CC=C(C=C2)NC3=NC(=NC=C3)N4CCCC4)C
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
