3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
8.7747 -0.3899 -0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6840 2.1361 -0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -0.6509 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 -0.6799 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 1.7964 0.7390 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 0.8756 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 -1.3263 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3159 1.8512 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 -1.3249 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 0.1060 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -2.3172 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 0.3653 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 -2.0518 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -1.5778 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -0.9126 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -0.3578 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 0.0293 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8618 -0.2192 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1841 1.2600 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6721 0.9150 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0964 -1.2885 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7095 1.0339 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 3.1040 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 1.1257 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 -1.0087 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 0.2131 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1306 -1.1837 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9236 -0.0394 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9395 0.5172 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 -1.4643 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5247 0.8395 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 0.2822 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 -2.2422 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 -3.3442 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3739 0.3609 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 1.3701 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 -2.7520 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -2.2736 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 -1.4416 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 -2.6196 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -0.8220 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 -1.9479 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7033 -0.7579 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7013 1.8028 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4871 -2.1871 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3304 1.9219 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7064 3.7060 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2591 3.5822 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8518 2.9786 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 2.1130 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7681 -1.7989 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3160 -2.0051 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 0.0207 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7019 2.6497 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9241 2.2132 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 8 1 0 0 0 0
2 55 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 16 2 0 0 0 0
6 24 1 0 0 0 0
7 16 1 0 0 0 0
7 25 2 0 0 0 0
8 29 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 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 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
21 27 1 0 0 0 0
21 45 1 0 0 0 0
22 28 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hydroxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
4.3 InChlKey
PAWIYAYFNXQGAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO
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
