3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
4.6178 -0.0373 -0.2775 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1985 -1.8697 0.6478 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 -2.5333 -0.9317 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5686 -1.2888 -1.4226 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 -1.5489 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 3.8539 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4923 -0.7102 0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7454 -0.0634 0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 2.2504 -1.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0151 0.2912 -1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4100 0.9153 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 0.3741 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 -2.4355 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 1.6646 0.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6442 1.5305 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 0.9318 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 -2.8330 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3054 -1.7122 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 -3.6624 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 -0.3815 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 2.6064 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 -0.4488 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 1.7605 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -1.0005 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0773 1.2089 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2578 -0.1716 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0488 4.7976 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5936 -1.4880 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 2.1241 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 2.5124 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 0.9186 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 -0.0104 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 -3.0965 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2976 -2.0618 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 -3.7049 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1299 -2.4308 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 -1.1782 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6232 -0.9861 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -4.3925 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -3.3742 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8687 -4.1551 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 -1.1059 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 2.8384 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 -2.0765 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 1.8887 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 4.4509 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 4.9552 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 5.7464 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 2 0 0 0 0
1 11 2 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 26 1 0 0 0 0
8 20 2 0 0 0 0
9 21 2 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
4.2 InChl
InChI=1S/C16H20F3NO7S/c1-15(2,3)26-14(22)20-12(13(21)25-4)9-10-5-7-11(8-6-10)27-28(23,24)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,20,22)/t12-/m0/s1
4.3 InChlKey
JZWGAKDJDOFGPF-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)OC
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
