3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
4.7027 3.4940 0.1399 Br 0 0 0 0 0 0 0 0 0 0 0 0
8.1146 -1.4443 -0.3726 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 0.6111 -0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5015 -1.5534 -1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1367 1.5578 -1.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1057 2.3935 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 -1.5114 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -1.8586 -1.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2502 -0.6137 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 0.1225 1.5591 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2173 -0.0514 0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 0.3987 1.4802 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 -0.3040 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -1.3919 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 0.4489 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 -2.3209 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 -0.5252 1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -1.4233 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 -0.8403 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1876 0.7157 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -0.9473 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7547 1.9265 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9847 -0.4229 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 -0.4815 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1191 1.9989 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3490 -0.3509 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9162 0.8601 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5715 0.0622 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8839 1.4510 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 -0.7952 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2984 -1.9752 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9477 -0.9192 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 1.0559 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 1.1545 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 -3.0689 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 -2.8768 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 -1.0509 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 0.0387 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 -0.4158 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 -1.3728 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5784 2.9338 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9784 0.9157 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2391 -0.1925 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7069 -0.6522 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3321 2.4699 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 29 1 0 0 0 0
5 45 1 0 0 0 0
6 29 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 24 2 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
4.2 InChl
InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
4.3 InChlKey
UJEAABFSXKCSGI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1OC2=C(C=CC(=C2)F)Br)C3=NOC(=C3)C4=NN(N=N4)CC(=O)O
4.5 lsomeric SMILES
-
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
