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
-4.1078 -1.2910 -0.0433 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5318 -0.5138 0.4377 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6588 0.2804 -1.3983 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -1.8018 -1.3081 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -1.7514 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1525 3.9196 -0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 0.1646 0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -0.3934 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 2.3282 -1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -1.5881 -1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -2.2389 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 0.3099 -0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5266 -2.7820 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 1.6326 0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7190 1.6387 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 1.2456 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1959 -3.9815 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -3.1515 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9281 -2.2569 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7160 -0.5917 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 2.6472 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 2.2205 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -0.0927 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 1.8573 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 -0.4560 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 0.5191 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7450 4.9389 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7111 -0.8117 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 1.9513 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 0.9628 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 2.6330 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 0.0154 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -4.8165 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -4.3305 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 -3.7059 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 -4.1118 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 -3.2477 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8554 -2.4397 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 -3.0852 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 -1.5616 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9495 -1.7420 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 3.2677 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 -0.8614 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 2.6211 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 -1.5046 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 5.9014 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 4.7680 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 4.9650 -2.0870 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 (2R)-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-/m1/s1
4.3 InChlKey
JZWGAKDJDOFGPF-GFCCVEGCSA-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
