3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
3.3905 2.9942 0.6445 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7528 -0.3902 -2.6120 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 3.5058 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 3.9050 1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1760 1.0965 1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7135 1.3979 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 1.7876 1.3631 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 -3.4899 -1.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 0.2566 -0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4892 0.5293 -0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 0.6343 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4899 -0.6856 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 -1.8948 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0606 -2.8033 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -3.7942 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -2.3435 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4483 0.6879 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 -2.8779 1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 2.0723 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 -4.8598 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 -3.9384 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 -4.9128 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 1.9144 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 1.5024 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4404 0.1936 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0250 0.6169 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0072 1.1868 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 0.7748 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6299 0.3139 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2142 -0.1608 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -0.1812 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 0.5924 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 0.9756 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1753 0.4797 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2352 1.2461 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4450 0.7502 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4749 1.1334 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7201 1.7850 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 0.7287 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 -0.6411 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 -0.7667 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 1.7010 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 -1.9509 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2937 -4.0340 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 -2.1262 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 -5.6190 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -0.0598 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 -4.0005 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 -5.7275 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8996 2.3433 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9820 1.6179 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8539 1.0708 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9336 0.3379 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7150 -0.6449 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9252 -0.9542 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9289 0.5016 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -0.4423 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8125 1.0916 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 0.1780 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9882 1.5426 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6262 0.6598 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6404 1.9551 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4694 2.7306 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9312 0.9857 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 25 1 0 0 0 0
2 31 1 0 0 0 0
5 17 2 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 11 1 0 0 0 0
7 42 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 44 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
9 47 1 0 0 0 0
10 25 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
16 43 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]propanamide
4.2 InChl
InChI=1S/C28H26N4O4S2/c1-18-7-13-22(14-8-18)38(34,35)32-25(15-20-16-29-24-6-4-3-5-23(20)24)27(33)31-28-30-26(17-37-28)19-9-11-21(36-2)12-10-19/h3-14,16-17,25,29,32H,15H2,1-2H3,(H,30,31,33)/t25-/m0/s1
4.3 InChlKey
VLPGAOXBMXGNGM-VWLOTQADSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC4=NC(=CS4)C5=CC=C(C=C5)OC
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NC4=NC(=CS4)C5=CC=C(C=C5)OC
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
