3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-8.0003 -0.9404 0.3887 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.8514 0.0422 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 3.1475 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 3.1051 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6324 0.5574 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6294 -0.3840 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 1.4108 -0.4479 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 1.6095 -0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3541 -2.5169 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6753 -3.2516 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1698 -3.1887 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 0.2187 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2890 -0.9962 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -3.1745 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 -1.1105 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 0.9351 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 1.9579 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 -0.3398 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 2.3362 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -0.0073 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 -0.3823 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4388 -0.2185 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9448 1.0091 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9235 -0.7445 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 1.9064 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3416 1.1728 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 1.7867 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4668 0.8871 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1715 -2.1967 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4121 -2.6307 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 -4.2057 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 -2.6855 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6555 -2.5872 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 -4.1007 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 0.2977 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -4.2664 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 -2.8462 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 -2.9225 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -1.8856 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 -1.5352 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 1.4347 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5300 1.5781 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 2.6407 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 2.1206 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 -1.3862 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 -0.2585 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 3.3642 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 2.2950 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 -0.1998 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 -0.6584 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -1.0108 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2371 1.7807 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 0.2357 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 0.3109 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 2.6242 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3622 -2.9014 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9153 3.5137 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6094 -3.6972 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2572 -1.9688 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 24 2 0 0 0 0
3 27 1 0 0 0 0
3 57 1 0 0 0 0
4 25 2 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 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 15 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3
4.3 InChlKey
IPFOCHMOYUMURK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC1)C2=CC(=C(C=C2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C
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
