3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.6645 -1.7017 1.9027 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 -3.4077 -2.4478 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6181 -1.4024 -1.6113 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 -3.0722 -0.3612 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 5.3758 -0.8817 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5452 -0.9334 1.1560 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8616 -0.1185 2.6830 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 0.5433 -1.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 -2.6738 2.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -0.9599 2.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9941 0.3504 1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4132 2.3953 1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 1.1855 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -0.6007 1.1271 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.8701 -0.0509 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2364 -0.5638 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3318 0.5170 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 -1.1864 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 0.3661 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 0.9161 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6589 -0.1262 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9378 1.5750 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5691 1.1981 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 0.8738 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 1.8704 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -2.5138 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 1.8401 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 2.3298 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 -2.2983 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 2.3373 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 -3.3696 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9017 -2.9386 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 -4.0100 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 -3.7944 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9916 1.5118 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3264 3.6426 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -2.7085 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 1.9916 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 4.1223 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 3.2969 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 0.1913 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 0.7202 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 -1.2975 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 -1.1073 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 -1.6777 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -1.8945 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4670 0.6136 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 -0.9199 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5615 -0.5701 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6538 1.1081 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 2.2554 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1077 2.2037 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 0.6108 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 2.2648 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 3.0543 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9939 -1.6539 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 -3.6162 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1430 0.8151 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 -4.6895 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 -4.3056 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 0.4791 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 4.3315 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6164 3.6763 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 0.4854 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 37 1 0 0 0 0
5 39 1 0 0 0 0
6 41 1 0 0 0 0
7 41 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
11 23 1 0 0 0 0
11 58 1 0 0 0 0
12 23 2 0 0 0 0
13 38 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 27 2 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 37 1 0 0 0 0
33 34 2 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
35 38 1 0 0 0 0
35 61 1 0 0 0 0
36 39 2 0 0 0 0
36 62 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
40 63 1 0 0 0 0
41 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
4.2 InChl
InChI=1S/C27H23F6NO6S/c1-26(2,24(35)36)13-20-14-34(41(37,38)21-5-3-4-17(11-21)27(31,32)33)22-10-15(6-7-23(22)39-20)16-8-18(28)12-19(9-16)40-25(29)30/h3-12,20,25H,13-14H2,1-2H3,(H,35,36)/t20-/m0/s1
4.3 InChlKey
GULSIMHVQYBADX-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)(CC1CN(C2=C(O1)C=CC(=C2)C3=CC(=CC(=C3)F)OC(F)F)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C(=O)O
4.5 lsomeric SMILES
CC(C)(C[C@H]1CN(C2=C(O1)C=CC(=C2)C3=CC(=CC(=C3)F)OC(F)F)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C(=O)O
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
