3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-8.1711 -1.2499 -0.0228 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.6599 0.1589 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 2.9977 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 2.8988 0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 0.5345 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 -0.3620 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 1.3782 -0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 1.4567 -0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5622 0.1188 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8055 0.9202 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 -1.1303 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 -2.7071 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 -3.6063 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6560 -3.6148 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 -0.4173 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 1.8886 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -0.0082 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 2.3442 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4541 -1.2117 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7480 -0.6626 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 1.8250 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 -0.5611 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6249 -0.4816 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 0.7840 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 0.8194 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0321 -2.0922 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 0.8988 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3279 1.5493 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2871 -2.4679 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3812 0.0629 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7618 1.5325 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2778 1.4812 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 -1.9918 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -1.4448 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5754 -3.0220 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6910 -4.4668 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5405 -3.1960 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 -3.1859 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 -4.4802 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -1.4275 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 -0.4707 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 1.9169 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 2.6133 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 -0.0666 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 -0.7060 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 3.3315 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 2.4375 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -1.1531 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 0.0362 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 0.3252 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 2.4628 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 -2.8264 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4736 1.4696 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5109 -3.5170 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1188 -1.7744 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1924 3.2305 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 56 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 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 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 26 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[4-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C21H27ClN4O3/c1-2-20(28)26-12-15(13-26)24-5-7-25(8-6-24)21(29)11-23-18-9-16(14-3-4-14)17(22)10-19(18)27/h2,9-10,14-15,23,27H,1,3-8,11-13H2
4.3 InChlKey
LTHUJAPYGTUVMD-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNC3=C(C=C(C(=C3)C4CC4)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
