3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 0 0 0 0 0 0999 V2000
5.1296 -2.5806 -2.1740 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -2.3713 -2.6839 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 -3.2817 -0.7935 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4746 2.1121 2.3914 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4127 0.0150 2.9409 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 0.7280 1.5525 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 1.9458 -2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 -2.7838 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4578 0.3315 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2616 -0.1907 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0863 1.6120 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 1.8760 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4222 1.4192 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9486 -0.8125 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7527 0.8659 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2951 -1.2936 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 2.3960 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 0.6559 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 1.3079 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 1.9650 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 1.2452 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 0.0003 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 2.6110 -2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 3.7854 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5587 -0.6735 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 -0.3079 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 2.1396 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 1.5657 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 0.0613 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 -0.9922 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 1.6401 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7022 0.5767 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 -0.9277 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -0.6700 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3431 -1.9202 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 -1.0091 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 -2.2608 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 0.8526 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 -2.8648 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7055 -1.9322 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 -1.9539 2.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 -2.8817 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 2.1370 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5771 1.9588 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2473 -1.6543 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 -0.5164 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4715 1.6927 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6205 0.4862 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 -1.7429 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6717 -2.0818 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 3.4464 -3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 2.8475 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 1.7393 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3687 4.4540 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1736 3.8293 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 4.2525 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -1.2704 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9552 -1.4363 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5008 -1.1042 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2896 0.1426 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 3.1321 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 2.5275 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 -0.1540 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 2.5621 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 1.6077 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 0.7809 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 -1.4412 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -0.3064 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 -3.5963 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 -2.3185 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 -0.9391 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -1.9693 3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 -3.6177 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -2.7788 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 38 1 0 0 0 0
6 38 1 0 0 0 0
7 20 2 0 0 0 0
8 40 1 0 0 0 0
8 74 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 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
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 26 1 0 0 0 0
19 28 2 0 0 0 0
19 29 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 26 2 0 0 0 0
22 30 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 57 1 0 0 0 0
27 61 1 0 0 0 0
28 32 1 0 0 0 0
28 62 1 0 0 0 0
29 33 2 0 0 0 0
29 63 1 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 2 0 0 0 0
32 38 1 0 0 0 0
33 34 1 0 0 0 0
33 37 1 0 0 0 0
34 67 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
36 68 1 0 0 0 0
39 42 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
41 42 2 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyridin-3-yl]-N,2-dimethylpropanamide
4.2 InChl
InChI=1S/C30H32F6N4O2/c1-28(2,20-13-21(29(31,32)33)15-22(14-20)30(34,35)36)27(42)39(4)25-17-37-26(40-11-9-38(3)10-12-40)16-24(25)23-8-6-5-7-19(23)18-41/h5-8,13-17,41H,9-12,18H2,1-4H3
4.3 InChlKey
CUGOZHKFGSQBGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3CO)N4CCN(CC4)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
