3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-1.9625 -0.6799 -1.6459 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 1.0319 2.1862 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4794 3.2110 -2.4158 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.9292 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -1.7129 1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5428 0.3137 3.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.6279 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 -0.6976 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 0.2157 0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 0.8581 -2.0519 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -0.3104 2.6194 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 -1.3455 -0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7383 -0.8172 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 0.7092 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 -2.8688 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 1.2631 -2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 0.3231 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3758 -3.6816 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 -3.4442 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -0.9358 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 1.2473 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 -5.0698 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 -4.8323 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 -5.6450 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8675 1.5636 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8759 1.5725 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9655 1.5614 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 1.8044 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 0.0400 3.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1039 0.6892 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0745 1.6744 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2638 2.9463 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 2.6756 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0534 2.4324 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 2.9895 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -0.6387 3.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 -1.2059 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6962 -1.1612 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 1.1148 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 1.1383 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 2.3577 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 0.9100 -3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 -3.2833 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 -2.8336 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 -0.0051 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 -5.7033 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 -5.2804 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 -6.7258 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 1.6007 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 1.1238 3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -0.4535 2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 -0.2617 4.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7884 1.1115 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8191 -0.3183 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6482 0.5682 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3249 2.4694 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7461 1.8905 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 0.7356 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 3.6983 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0990 3.3481 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5825 2.8969 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5018 2.6767 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 3.6679 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 -0.1343 4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 -1.0277 4.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -1.4606 3.2336 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 27 1 0 0 0 0
3 33 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 20 2 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 45 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
27 34 1 0 0 0 0
28 33 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
4.2 InChl
InChI=1S/C25H30F2N4O4S/c1-24(2,3)35-22(32)28-15-9-14-25(17-10-7-6-8-11-17)31(23(33)30(4)34-5)29-21(36-25)19-16-18(26)12-13-20(19)27/h6-8,10-13,16H,9,14-15H2,1-5H3,(H,28,32)
4.3 InChlKey
ODPINCLJBXCQIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCC1(N(N=C(S1)C2=C(C=CC(=C2)F)F)C(=O)N(C)OC)C3=CC=CC=C3
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
