3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-5.1245 3.9287 1.0454 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5764 -0.2855 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -1.8297 1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 -1.0193 -1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 4.0699 -1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -2.8195 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 -1.3752 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 -2.0242 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -2.4809 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 -1.4573 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 -3.4355 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -2.4483 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -3.7220 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 -1.0479 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -3.6263 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 0.2293 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 0.6702 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -2.2091 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 1.0619 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4980 1.9045 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 2.3132 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 2.7244 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 -0.4989 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 -0.0963 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.4559 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 1.2611 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 1.8134 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 2.2159 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 3.6311 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6499 -0.5242 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 4.6204 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 -2.9178 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0287 -2.9818 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 -1.6217 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 -0.5129 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 -1.2290 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -3.6875 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -4.3687 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 -1.9674 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 -3.3374 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 -4.7603 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 -3.4567 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -3.9697 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -4.2991 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -2.1922 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -1.5411 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 0.7635 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4896 2.2147 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 2.9745 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 0.1889 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 1.6272 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 2.5364 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8798 -1.3939 -3.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 0.0711 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 0.0145 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 4.9950 1.3211 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8006 4.1507 0.6272 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5707 5.4549 -0.2766 H 1 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
M ISO 3 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
4.2 InChl
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3/i1D3
4.3 InChlKey
XMXHEBAFVSFQEX-FIBGUPNXSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
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
