3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
12.0004 0.3695 -0.7757 F 0 0 0 0 0 0 0 0 0 0 0 0
10.5140 -0.4763 0.5848 F 0 0 0 0 0 0 0 0 0 0 0 0
10.6322 -1.1676 -1.5110 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2801 -1.0273 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 1.0753 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 -2.3120 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8789 3.4282 1.0132 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.2719 3.1074 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8366 0.9337 -1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 -0.4844 0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5258 0.0719 0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6644 0.9260 -1.2047 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7027 2.7714 -0.0502 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.4571 -1.7330 -0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8039 0.3478 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6986 1.3176 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -0.7163 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 0.5894 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 -1.4456 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -0.9763 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 -1.7019 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9675 -3.1700 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 -0.9440 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8460 -0.0155 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1510 1.1229 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 -1.4425 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 -0.9037 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 -1.8605 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8615 1.6505 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 -1.9007 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -1.3619 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0779 1.0403 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7340 -0.1789 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6851 2.2237 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9971 -0.2147 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9482 2.1879 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6042 0.9688 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7345 -0.0991 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 -0.1416 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 1.8834 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 2.0630 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -1.4351 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 -0.2456 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 1.3277 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 0.1722 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -2.0459 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 -2.1438 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1069 -1.5726 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7077 -0.5163 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 -2.2375 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 -0.6528 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0308 -3.1875 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4177 -3.7525 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8852 -3.6761 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0580 1.4083 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -1.4686 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 -0.5423 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -2.2846 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 -1.3427 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2757 -1.1092 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1782 3.1760 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 -1.1877 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 3.1129 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 13 1 0 0 0 0
8 13 2 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 24 2 0 0 0 0
12 29 1 0 0 0 0
13 29 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
25 29 2 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 37 2 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
36 63 1 0 0 0 0
M CHG 2 7 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
4.2 InChl
InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1
4.3 InChlKey
XDAOLTSRNUSPPH-XMMPIXPASA-N
4.4 Canonical SMILES
CC1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F
4.5 lsomeric SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(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
