3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
-0.2170 -0.1708 1.7519 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8283 -0.6240 -2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 -2.6474 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 3.1806 -0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -3.5938 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 0.2307 -0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 1.1678 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -2.1263 -0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 1.8447 1.0994 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -0.7096 0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5622 1.2428 -2.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 -2.1265 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 0.1911 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 -0.5879 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 1.0557 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 1.0533 -3.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7997 2.6234 -2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 1.0556 -4.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 3.6293 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 0.6539 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 -1.7191 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 2.8786 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 0.7649 2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 -1.6081 1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 2.6570 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 4.7709 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 4.2322 2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -2.8595 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6523 -3.3498 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 -0.3661 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 -2.9090 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 -2.9845 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 -4.8499 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 -2.8387 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 -2.5102 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6117 1.6286 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 1.3959 -4.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 -0.0002 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 3.3695 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 2.6434 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 3.0124 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 1.7982 -4.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 0.0643 -4.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 1.1640 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -1.5778 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 1.5518 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 -2.7049 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7067 1.6509 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 2.1483 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 3.1860 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8815 1.8811 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 4.3858 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 5.3252 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7746 5.4827 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 4.8616 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 4.8532 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 3.4640 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 1.7324 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 -2.4882 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4257 -0.2795 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 -1.8189 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -3.2090 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -3.3393 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 -3.4855 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 -3.2566 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -1.9022 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -5.2268 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -5.4187 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 -5.1195 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 22 2 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 15 2 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 45 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
21 47 1 0 0 0 0
23 30 2 0 0 0 0
23 58 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-(2,2-dimethylpropanoylamino)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
4.2 InChl
InChI=1S/C24H36N4O4S/c1-21(2,3)17(29)26-19-27-28(18(30)22(4,5)6)24(33-19,16-13-11-10-12-14-16)15-25-20(31)32-23(7,8)9/h10-14H,15H2,1-9H3,(H,25,31)(H,26,27,29)
4.3 InChlKey
XKRUSPJJCNJSEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NC1=NN(C(S1)(CNC(=O)OC(C)(C)C)C2=CC=CC=C2)C(=O)C(C)(C)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
