3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
9.4686 -0.6079 1.0292 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 1.0825 -1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 1.9091 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 0.3297 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8612 0.5712 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 1.0281 -1.5091 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6745 -1.7768 -0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 0.1005 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 -0.7491 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 1.4049 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -0.9562 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 1.1211 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 0.1152 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 0.3522 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3163 -0.1934 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -0.4234 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 -0.0468 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 1.7352 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1407 1.5186 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3596 -0.7176 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4388 0.2261 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8156 -0.9256 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 0.8017 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 -1.6151 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4356 0.4405 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8371 -0.7483 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 -2.9168 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8024 0.2836 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2065 -0.9252 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1691 -0.4180 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 -0.4667 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 -1.7243 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -0.2683 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 2.0527 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 1.9655 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 -1.5365 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 -1.5687 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 0.6065 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1364 2.0861 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 1.0256 0.6888 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5441 -0.6792 0.9683 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2653 0.6401 -1.7228 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9359 -1.0535 -1.5664 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4040 2.5871 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2755 1.9947 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5368 1.4703 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6285 2.3628 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5208 0.0772 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0355 0.2684 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3636 -1.0931 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9029 -1.8477 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 -1.1480 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -2.9018 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8761 -3.1610 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 -3.7343 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5406 0.6797 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5247 -1.4660 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 6 1 0 0 0 0
2 25 1 0 0 0 0
3 23 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 14 2 0 0 0 0
7 20 2 0 0 0 0
7 24 1 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 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 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 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 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
M ISO 4 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-3-[1,1,2,2-tetradeuterio-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3/i9D2,13D2
4.3 InChlKey
RAPZEAPATHNIPO-RIEWMPPISA-N
4.4 Canonical SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
4.5 lsomeric SMILES
[2H]C([2H])(C1=C(N=C2CCCCN2C1=O)C)C([2H])([2H])N3CCC(CC3)C4=NOC5=C4C=CC(=C5)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
