3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
8.5702 2.6340 -0.0680 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3600 -0.6334 -2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5723 0.4162 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 -1.3106 -0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 -0.9476 1.0515 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9298 0.1384 -0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7825 0.8146 -1.5829 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -0.3066 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 -1.0025 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3102 -0.6149 -0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5860 -2.0461 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -1.7572 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2969 0.4202 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 -0.9581 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 -2.2861 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 -1.2172 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9430 0.2401 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5599 1.5549 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 -0.6881 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 -2.0162 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8520 1.1949 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4689 2.5097 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1150 2.3296 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 -0.1723 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9741 -0.1381 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0467 0.7231 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2355 2.0679 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7772 1.0516 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5843 0.6767 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8651 -0.2598 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -0.9622 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 -0.0131 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6277 -1.6080 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 -3.0480 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -2.0879 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 -2.2313 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 -0.5391 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 -2.9085 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7447 -0.6390 1.7290 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0605 1.7276 -1.8181 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5286 -0.0615 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 -2.4348 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6996 -1.2790 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3546 1.0551 2.5300 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.6714 3.3951 -1.0086 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9689 -1.3710 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8221 3.0734 1.1653 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3473 -1.1646 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 0.2275 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 2.7262 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4158 1.5489 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9393 -0.1061 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 24 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 26 1 0 0 0 0
6 28 2 0 0 0 0
7 28 1 0 0 0 0
7 51 1 0 0 0 0
7 52 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
27 50 1 0 0 0 0
M ISO 5 39 2 40 2 44 2 45 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]ethyl]phenyl]acetamide
4.2 InChl
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/i1D,2D,3D,4D,5D
4.3 InChlKey
PBAPPPCECJKMCM-RALIUCGRSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O)[2H])[2H]
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
