3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-8.1324 -1.4595 0.5729 I 0 0 0 0 0 0 0 0 0 0 0 0
-5.9426 4.1093 0.1746 I 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 -2.4423 -2.2827 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2679 3.4248 -0.5036 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 -1.0411 -1.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 -2.0456 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 0.0296 0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 -2.9917 1.9816 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 -1.4121 -0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2311 -1.0473 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 0.0963 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4607 -0.3269 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7703 -0.2638 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -0.1861 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 -1.4703 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.1102 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 0.9365 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 0.4074 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 0.3367 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 -0.3280 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 0.1738 -0.3398 C 1 0 0 0 0 0 0 0 0 0 0 0
4.1056 -2.3050 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6204 1.5232 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0469 1.4527 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2481 2.0458 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 -0.7002 -0.1046 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.3831 1.5518 -0.2599 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.5060 -0.1960 0.2107 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.6448 2.0560 0.0556 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.7063 1.1821 0.2908 C 1 0 0 0 0 0 0 0 0 0 0 0
3.9209 -2.0066 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 0.0630 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -1.4656 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 0.6049 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 1.1807 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 0.4060 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 1.8853 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 0.0107 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -0.0847 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7675 1.9756 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5259 1.8525 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 2.2301 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6895 1.5780 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8636 -2.5031 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
4 25 1 0 0 0 0
5 20 2 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 34 1 0 0 0 0
8 22 3 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 33 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
30 43 1 0 0 0 0
M ISO 6 21 13 26 13 27 13 28 13 29 13 30 13
4. 国际命名与标识
4.1 IUPAC Name
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxamide
4.2 InChl
InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/i7+1,8+1,14+1,16+1,19+1,21+1
4.3 InChlKey
JMPFSEBWVLAJKM-ZCTWQCQHSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
CC1=CC(=C(C=C1NC(=O)[13C]2=[13C]([13C](=[13CH][13C](=[13CH]2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl
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
