3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-10.3020 -1.0104 -0.8811 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6194 1.3564 1.0979 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.6660 1.9547 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 -0.2518 -0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 2.0694 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0261 0.3106 -0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 0.0189 0.8610 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.3063 1.7459 0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 -0.1556 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -0.5631 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 -0.1935 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 0.0337 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 0.4114 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -0.6722 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1234 0.4330 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 -0.1181 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3222 -0.2410 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 -0.8532 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2696 0.7679 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7268 -1.5569 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6234 0.5712 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0839 -1.7917 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0128 -0.7458 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 -0.3191 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8295 0.8457 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6895 -1.5661 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 0.7634 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 -1.6483 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8072 -0.4835 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2303 -0.5693 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 3.2098 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7860 -1.7524 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -1.2372 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 -0.3535 2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -1.6462 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -1.2732 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 0.3118 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 -0.4426 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 1.1004 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6954 1.5034 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 0.2037 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 -1.7409 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -0.5178 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 -0.1844 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 0.9497 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 -0.8000 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -1.9067 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0182 -2.3791 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3356 1.3872 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4192 -2.8041 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 -2.4819 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8237 1.6373 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5085 -2.6324 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4523 4.0955 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8588 3.2575 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4967 3.2616 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0568 -2.5549 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0567 -2.1097 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6737 -1.4289 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 30 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
30 32 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
4.2 InChl
InChI=1S/C24H27FN2O5/c1-16(28)18-4-7-21(23(14-18)30-2)31-13-3-10-27(29)11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)32-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
4.3 InChlKey
ILSADFMLVIKNNS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OCCC[N+]2(CCC(CC2)C3=NOC4=C3C=CC(=C4)F)[O-])OC
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
