3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
6.2555 1.5923 -2.3776 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9798 2.4846 0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9635 -2.3289 -1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -2.6722 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -0.0188 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -1.3420 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9319 -3.7463 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 -2.3707 0.9756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -1.9297 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 -1.5235 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 -0.7494 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 1.2269 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -1.2640 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 -2.5824 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8464 -0.1894 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8140 -0.2463 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 2.3922 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -2.4119 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 0.9017 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6822 0.8449 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1324 1.4188 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 -3.6237 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 2.9904 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 2.8837 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3836 -2.3617 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2157 4.0801 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 3.9735 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 4.5717 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 -2.5424 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -2.5856 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -0.8600 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 -0.9526 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -3.6057 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 1.2413 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 1.3155 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 0.0271 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 -0.5956 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -0.6854 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 1.2373 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 -4.5642 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 2.6157 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 2.4254 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5266 4.5455 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 4.3560 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3656 5.4200 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1534 2.6966 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1220 -2.3432 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 -2.4040 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 46 1 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 14 2 0 0 0 0
7 22 1 0 0 0 0
8 25 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(benzylamino)-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C20H20ClN5O2/c21-16-10-13(6-7-17(16)27)8-9-23-20-25-12-15(18(22)28)19(26-20)24-11-14-4-2-1-3-5-14/h1-7,10,12,27H,8-9,11H2,(H2,22,28)(H2,23,24,25,26)
4.3 InChlKey
OZRMEKAUZBKTTC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC2=NC(=NC=C2C(=O)N)NCCC3=CC(=C(C=C3)O)Cl
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
