3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-0.2575 -3.9654 0.1185 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 2.2843 0.7249 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 -1.6017 2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9302 2.1235 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9098 2.0223 1.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -0.1408 -0.8004 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1723 -0.6878 0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8751 -1.7871 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1227 3.0065 -0.6969 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 -0.6711 -1.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4148 -0.2817 1.4336 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6444 -0.6265 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 -0.2912 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -0.3650 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -2.1820 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 1.2024 1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 -1.2635 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9114 0.3447 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 -1.4967 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 -0.4705 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 -0.6564 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -2.6909 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6846 -0.3090 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2072 1.6422 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -1.8634 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -2.8978 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 0.1456 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 -0.5769 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7761 0.3484 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2988 2.2996 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0832 1.6527 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5427 -2.8251 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 1.4701 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0436 2.2088 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 3.1407 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3227 3.7589 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -0.1654 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.8450 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -1.7117 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -0.1680 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 0.7967 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -0.7196 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 -1.4334 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -0.0044 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 -2.4541 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 -2.4845 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -2.7772 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 1.4845 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 1.4169 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 1.8497 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8671 0.4577 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4689 -1.3308 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 2.1562 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 -3.8254 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4411 -0.3338 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3891 -0.1561 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 3.3154 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6108 -3.7179 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 -2.4909 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -3.0267 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 2.6500 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7937 4.2055 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3095 2.7112 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1074 3.5893 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0779 4.8245 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6811 3.4369 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 31 1 0 0 0 0
3 17 2 0 0 0 0
4 33 2 0 0 0 0
5 34 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
23 29 1 0 0 0 0
23 52 1 0 0 0 0
24 30 2 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 33 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
4.2 InChl
InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
4.3 InChlKey
ZMELOYOKMZBMRB-DLBZAZTESA-N
4.4 Canonical SMILES
CC1CN(C(CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F
4.5 lsomeric SMILES
C[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F
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
