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
0.2180 0.1711 1.7521 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 0.6223 -2.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 2.6469 -0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 -3.1790 -0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 3.5940 1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 -0.2313 -0.6548 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 -1.1679 -0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2975 2.1258 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 -1.8436 1.1004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 0.7092 0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5607 -1.2443 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 2.1261 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 -0.1924 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 0.5870 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3310 -1.0556 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -1.0542 -3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 -2.6248 -2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 -1.0577 -4.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -3.6254 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -0.6551 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 1.7175 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -2.8767 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 -0.7668 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 1.6060 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 -2.6516 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 -4.7663 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 -4.2288 2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 2.8592 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 3.3496 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 0.3637 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7933 2.9840 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 2.9094 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 4.8497 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6748 2.5094 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 2.8385 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 -0.0005 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 -1.6290 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -1.3970 -4.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7130 -2.6450 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -3.0132 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 -3.3712 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2827 -0.0666 -4.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4930 -1.1665 -3.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 -1.8005 -4.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 1.5770 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -1.5530 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 2.7035 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -1.6496 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -2.1426 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 -1.8759 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -3.1794 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -4.3806 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 -5.4792 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 -5.3194 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 -4.8595 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 -3.4610 3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -4.8489 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 -1.7344 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 2.4858 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4296 0.2766 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 1.9018 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 3.2557 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7272 3.4852 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 1.8194 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 3.3400 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 3.2094 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 5.2269 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 5.1188 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 5.4186 -0.2543 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-[[(2R)-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)/t24-/m0/s1
4.3 InChlKey
XKRUSPJJCNJSEP-DEOSSOPVSA-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
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
4.6 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
