3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
3.0612 -0.8491 1.6642 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4927 -2.2262 -0.6583 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 0.7996 1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4243 -0.7984 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 -1.7247 -0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 0.3950 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 0.9855 0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 1.0130 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 1.9729 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 0.7166 -0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3131 0.8479 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 1.0891 1.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5631 3.2248 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 1.8495 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 0.5221 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 2.5349 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 -0.7978 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 -0.8104 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 0.2589 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2038 -1.9817 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 -1.6649 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 0.4783 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9976 -1.8391 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1099 -2.2013 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4235 -1.4257 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2634 -0.3686 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 -0.1327 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1338 2.1256 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 0.5041 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 4.1135 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9080 3.3922 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 3.1691 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 0.9609 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 2.7229 -3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 1.7738 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 1.0639 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 1.0081 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 2.6252 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 2.9032 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 3.2000 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5533 -2.8625 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -2.4923 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 1.3012 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6445 -0.9555 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6197 -2.7206 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3294 -1.7039 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7771 -1.3450 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7175 -3.1037 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -2.2963 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0046 -0.1982 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 15 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
4.2 InChl
InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1
4.3 InChlKey
USRKFGIXLGKMKU-ABAIWWIYSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(C)C1=NC2=C(S1)C=C(C=C2)F)NC(=O)OC(C)C
4.5 lsomeric SMILES
C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(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
