3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
-0.8891 0.2248 -2.0013 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 -1.7294 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 1.9845 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 -3.1656 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -1.0762 1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -1.6541 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 0.7889 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -0.9388 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 -0.0637 0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 -1.2340 -1.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3870 -1.5501 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 1.1316 -0.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4376 0.4988 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 0.7829 2.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 2.6318 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3482 1.2463 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 -0.4025 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -0.7442 3.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6613 1.2673 2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 1.3696 4.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 3.3330 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 3.2982 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -2.7265 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 -1.2948 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -1.8253 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 -1.8918 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 4.7004 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 4.6656 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9185 -3.2969 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -3.8689 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 -1.8918 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 5.3666 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6106 -2.1577 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7754 -1.7780 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 0.9745 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 0.6142 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -1.4742 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 -1.1363 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -1.2469 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -1.0999 4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 1.3100 3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 0.6325 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 2.2807 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 1.0462 4.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 2.4660 4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 1.0545 5.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1597 2.8601 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 2.7779 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 -1.6661 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -0.2041 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -1.4224 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4172 -1.5192 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1446 -2.9817 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 5.2470 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 5.1851 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6571 -3.9320 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 -2.4965 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4219 -3.9045 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 -4.5617 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5021 -3.5057 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 -4.4411 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4538 -2.4792 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -1.5333 -2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1186 -1.0105 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 6.4314 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 -1.8644 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8172 -1.8107 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5193 -3.2498 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6261 -2.1350 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9140 -0.6919 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7015 -2.2231 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
9 17 2 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
10 51 1 0 0 0 0
11 26 1 0 0 0 0
11 33 1 0 0 0 0
11 66 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 28 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 32 2 0 0 0 0
27 54 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5R)-4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
4.2 InChl
InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1
4.3 InChlKey
YVAFBXLHPINSIK-QHCPKHFHSA-N
4.4 Canonical SMILES
CCNCCS(=O)(=O)NCC1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)C2=CC=CC=C2
4.5 lsomeric SMILES
CCNCCS(=O)(=O)NC[C@@]1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)C2=CC=CC=C2
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
