3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-5.6373 0.0782 -1.6115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 5.1820 0.9243 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 0.2956 -2.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 -1.2385 -3.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5965 -1.7898 2.1827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -3.0643 2.1135 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -3.0467 0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 -0.3185 -3.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -0.9539 0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3146 1.1265 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1355 -2.9153 -0.8826 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6294 -0.2544 2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2451 0.3364 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -0.7679 2.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4849 0.7554 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 1.3734 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 -1.5641 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 -2.7754 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 0.4026 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -3.6616 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -2.2604 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2608 -0.2536 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 2.0893 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2855 -0.8060 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 -2.1547 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 3.1588 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 1.9764 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 4.1153 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 2.9328 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 4.0024 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 0.4998 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 -1.0846 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 -0.4098 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 1.1983 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 -1.2572 3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 0.0482 3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1293 -0.1169 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0636 1.4857 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 2.2544 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 1.7233 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -0.5793 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 -4.7182 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 -4.0065 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2089 -0.1702 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 1.4371 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -2.6892 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 3.2579 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 1.1592 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -2.0478 -3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 4.9432 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 2.8331 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 30 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 20 2 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 19 1 0 0 0 0
8 44 1 0 0 0 0
9 21 1 0 0 0 0
9 22 2 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 45 1 0 0 0 0
11 21 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
20 42 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
25 46 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
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
4.2 InChl
InChI=1S/C19H21Cl2N7O2/c20-13-5-7-14(8-6-13)24-18-16(21)11-22-19(26-18)25-15-10-23-28(12-15)9-3-1-2-4-17(29)27-30/h5-8,10-12,30H,1-4,9H2,(H,27,29)(H2,22,24,25,26)
4.3 InChlKey
MTOQNLGMTJOJOF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2Cl)NC3=CN(N=C3)CCCCCC(=O)NO)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
