3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
4.6612 -3.5637 0.2024 I 0 0 0 0 0 0 0 0 0 0 0 0
7.2784 -1.2745 -0.2432 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 2.4480 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7756 -2.1153 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 2.6477 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 0.7068 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -0.3412 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8477 1.0343 0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -0.7074 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 1.5819 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -1.2098 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 1.0854 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 1.2457 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 -0.9149 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 0.2718 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7323 -0.0236 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 0.4794 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 1.2945 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -0.9035 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8550 -0.3407 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 0.7266 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 -1.4714 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 -0.6563 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 -1.3362 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -0.7748 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 1.5787 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 2.6121 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 -1.2071 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -2.2415 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8916 1.7080 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 1.1821 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -0.4390 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -0.2442 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 2.0452 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6982 0.8490 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -1.5524 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7322 0.2908 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9393 -1.2117 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 1.3663 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 3.0443 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C15H17ClIN3O3/c1-2-14(22)19-3-5-20(6-4-19)15(23)9-18-12-8-11(17)10(16)7-13(12)21/h2,7-8,18,21H,1,3-6,9H2
4.3 InChlKey
JFIFBWVNHLXJFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCN(CC1)C(=O)CNC2=CC(=C(C=C2O)Cl)I
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
