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
9.1433 -0.9877 -1.0178 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7149 1.7236 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 -0.1939 -0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 1.2166 -0.7428 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 1.1260 0.9237 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2883 -1.6881 0.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7363 -3.4282 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 0.9785 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8308 0.1888 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 2.0603 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2673 0.4562 -0.7135 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1972 1.8139 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2203 -0.6042 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 1.0507 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 2.3478 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4240 1.3553 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.8214 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 2.1184 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4596 -1.7479 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8600 -0.4380 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3385 -2.7254 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7388 -1.4156 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9781 -2.5592 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 0.3905 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0297 0.3932 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 -0.3368 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0529 0.2203 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3122 -2.1364 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 -0.0051 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5441 0.9651 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 -0.8020 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 0.1884 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 3.0482 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 2.1092 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 0.4947 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 1.2327 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 0.6282 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 2.9425 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 0.2211 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 2.5401 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9657 -1.8893 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 0.4360 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 2.3910 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 1.5492 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5244 -3.6163 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2344 -1.2882 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6617 -3.3208 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8289 -0.0730 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3253 1.4328 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1305 1.2446 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5330 -3.7331 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2737 -4.1384 0.5158 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 11 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 44 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 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 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 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 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
4. 国际命名与标识
4.1 IUPAC Name
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]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)/t19-/m0/s1
4.3 InChlKey
PBAPPPCECJKMCM-IBGZPJMESA-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
C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
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
