3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
5.2499 -1.2401 -2.7171 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 -2.3485 -2.2613 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7101 -2.2276 0.3281 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 -2.1565 -0.2237 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 2.0819 2.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 1.6405 -0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8647 1.7910 1.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 -0.4577 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -2.8382 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6518 -2.7626 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 2.1216 0.8264 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 1.6110 0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 1.5486 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9891 -0.5571 0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 1.9776 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9822 2.2191 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 1.1207 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4611 2.5530 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 2.3243 -0.3174 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1049 2.1629 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 3.7986 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 4.0636 -1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 1.2316 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 0.2621 1.3163 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3830 3.3384 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 3.6364 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 0.9819 2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1225 0.1668 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 -0.4934 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 -2.2444 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5206 0.0818 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5661 -0.8834 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 -2.1665 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -1.8174 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -2.7026 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 -0.7248 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 -1.8492 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -2.7344 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9967 -3.2809 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 -2.3077 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7433 -1.8282 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2984 -3.0919 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 2.9891 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 1.5480 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 1.2469 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 2.9783 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 0.0963 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 1.0884 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 3.5505 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 2.5633 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 1.8666 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 4.3617 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 4.2256 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 5.1434 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3168 -0.3917 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 2.0090 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8835 3.4748 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 3.7738 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3163 2.2768 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 4.1054 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 3.9483 -3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 2.5516 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2563 0.2570 3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 1.6284 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 -0.0694 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4677 2.4967 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 1.1334 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 -3.0373 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2549 0.2592 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -1.5161 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -3.0920 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 -4.2739 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7583 -1.6936 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9677 -3.9440 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 40 1 0 0 0 0
3 9 2 0 0 0 0
3 10 2 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 29 1 0 0 0 0
4 33 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 66 1 0 0 0 0
8 28 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
13 56 1 0 0 0 0
14 24 1 0 0 0 0
14 65 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
29 31 2 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
33 39 2 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 68 1 0 0 0 0
36 41 1 0 0 0 0
36 69 1 0 0 0 0
37 40 2 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
38 71 1 0 0 0 0
39 42 1 0 0 0 0
39 72 1 0 0 0 0
41 42 2 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
4.2 InChl
InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
4.3 InChlKey
IVYQPSHHYIAUFO-VXKWHMMOSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)N1CCN(CC1)C(=O)C(CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3
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
