3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
8.5253 0.1436 1.4745 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 4.2693 -0.2556 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.2497 2.8724 -0.0068 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 -1.9058 -1.7438 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -2.0962 -2.0026 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -0.2748 -2.6419 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 2.9577 0.8557 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 -2.9846 1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4065 0.2614 -1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -1.7117 0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8261 3.1709 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1133 3.0948 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8786 -0.5023 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2950 -2.1230 0.7879 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -1.6417 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -1.5055 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 -0.6363 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -1.2940 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 -2.3697 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 -3.4654 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9201 0.2859 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 -0.1705 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -2.3561 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -1.2258 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -0.1385 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4452 1.2162 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 -1.1732 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -0.6296 -0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3041 0.0088 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 0.3366 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9028 -1.2419 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9088 3.8355 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 1.7012 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -0.1429 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 0.7422 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 2.5863 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 2.1069 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 -1.1174 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7182 -2.3882 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7768 -1.0578 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6926 0.2910 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 -4.3816 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -3.6544 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 0.6770 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 -3.2133 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 0.7583 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9402 1.1137 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5119 1.0195 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 0.4013 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 0.7761 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3274 3.6256 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9569 3.5670 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8241 4.8916 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 2.0906 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1457 -1.2063 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
3 12 2 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 31 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
7 37 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 21 2 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 27 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 36 1 0 0 0 0
33 54 1 0 0 0 0
34 35 2 0 0 0 0
34 55 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
4.2 InChl
InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3/t22-/m0/s1
4.3 InChlKey
FLEFKKUZMDEUIP-QFIPXVFZSA-N
4.4 Canonical SMILES
CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F
4.5 lsomeric SMILES
CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NO[C@@](C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F
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
