3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-3.0284 0.7810 -2.4078 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 3.1895 1.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 0.0103 -0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 2.6540 -0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 1.8135 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 1.4385 1.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -2.1002 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -3.3878 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -3.2559 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 -4.6524 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3011 -2.1738 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -2.0369 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 -3.4386 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 -3.2848 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 -4.6741 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 -4.5404 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 -0.9289 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1553 -0.6878 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 0.9593 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 2.1431 -0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5440 3.0074 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 3.5852 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 1.7594 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 2.4154 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 3.1760 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 1.3987 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8792 2.1841 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6843 1.2978 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 0.0105 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 2.0494 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 -0.5042 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 1.5347 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 0.2579 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -3.4043 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 -3.1883 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 -5.5740 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -1.2547 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -2.2370 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 -2.0054 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -1.1202 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -3.5359 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 -3.4420 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -2.3804 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -4.1368 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 -5.5495 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 -4.7675 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 -4.5371 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -5.4153 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8959 -1.2757 -3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 2.7985 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 3.7771 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 4.5590 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 1.9842 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5876 3.3521 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 4.1383 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 3.3498 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 0.4153 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 1.3254 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 1.2787 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 2.6458 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 -0.6140 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 3.0524 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3762 -1.4994 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9332 2.1290 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3048 -0.1428 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 21 2 0 0 0 0
3 17 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 23 3 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 37 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 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
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 2 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-oxo-4-(4-phenylpiperazin-1-yl)butanenitrile
4.2 InChl
InChI=1S/C27H32N4OS/c28-16-23(24(32)17-30-6-8-31(9-7-30)22-4-2-1-3-5-22)26-29-25(18-33-26)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-5,18-21,23H,6-15,17H2
4.3 InChlKey
YLHKKGKYJYULAN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC(=O)C(C#N)C2=NC(=CS2)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6
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
