3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.3034 -1.2538 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 0.7154 -2.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3911 1.3556 -2.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2692 -0.1728 1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3177 -1.3633 -0.1222 N 0 0 2 0 0 0 0 0 0 0 0 0
2.3473 -0.7297 -0.8254 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 3.2019 0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4147 0.0952 -0.8036 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 0.9251 -2.6444 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5744 -0.5995 0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5581 -1.3151 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8218 -2.7491 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 -3.4932 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -2.7553 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 0.8187 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 1.0455 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 1.9211 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 -0.8684 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 2.3491 2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 -0.2680 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9423 3.3829 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -0.4422 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 0.4964 -2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 0.0256 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 0.8071 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7864 0.6131 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 -0.6284 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9958 0.5463 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 -0.6953 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0889 -0.1080 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3457 -0.8569 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 -0.5271 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 -1.3339 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5092 -0.7688 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4586 -3.2554 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3619 -2.7518 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 -4.5038 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -3.6039 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 -2.7769 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 -3.3053 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4193 0.2205 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1764 1.8111 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 -1.4440 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 2.5497 3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 4.4178 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 1.4395 -3.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9456 1.1321 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6835 -1.0965 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 -1.5521 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0811 1.0070 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7801 -1.2199 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2051 -0.8115 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1148 -1.9167 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6437 -0.3588 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 49 1 0 0 0 0
2 23 2 0 0 0 0
3 25 2 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 18 2 3 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 45 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-1-(4-methoxyphenyl)-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C22H23N5O4/c1-31-17-9-7-16(8-10-17)27-21(29)18(20(28)25-22(27)30)14-24-26-12-3-2-6-19(26)15-5-4-11-23-13-15/h4-5,7-11,13-14,19,29H,2-3,6,12H2,1H3,(H,25,28,30)/t19-/m1/s1
4.3 InChlKey
RUPQNSCZHNSKEZ-LJQANCHMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C(=C(C(=O)NC2=O)C=NN3CCCC[C@@H]3C4=CN=CC=C4)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
