3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
-5.6766 -4.8504 0.3972 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 -0.5651 -0.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 -1.5753 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 3.1483 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 2.3760 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 1.3943 -0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -0.2852 -0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 1.4599 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 1.7862 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5237 0.6404 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 0.5582 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 -0.6133 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 2.5724 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 2.2253 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -0.8665 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1678 -1.1262 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 2.5033 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 1.5462 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 2.1115 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 1.1934 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -2.6490 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2243 -0.6758 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5006 -0.6060 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9923 1.0500 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 -0.4233 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7209 -1.2260 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7659 -0.9895 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8803 -2.5948 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9255 -2.3583 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4826 -3.1609 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 2.4602 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5782 2.3237 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 0.3222 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 1.2643 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5620 0.8795 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -0.0596 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 -1.3115 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -1.1308 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 3.2637 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 3.1405 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 1.3335 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 0.6891 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0340 -3.1144 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5117 -3.0624 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5215 -3.0009 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2167 -1.0667 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 -1.0074 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2823 0.4180 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5582 -0.7815 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9409 -1.0810 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 0.4725 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6059 1.5931 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 1.3456 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 3.2380 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 -0.7990 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -0.3814 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3153 -3.2081 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 -2.7857 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 54 1 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxopyridin-4-yl]methyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C22H28ClN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)15-17-8-9-26(20(28)19(17)27)14-16-4-6-18(23)7-5-16/h4-9,27H,10-15H2,1-3H3
4.3 InChlKey
UPJZLOCUUOIMNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=C(C(=O)N(C=C2)CC3=CC=C(C=C3)Cl)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
