3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
6.4048 1.8485 1.5511 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 -2.9386 -0.8318 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 4.1386 0.4978 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -0.6800 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 1.2590 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 -0.4791 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2269 -0.1767 -1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7374 -1.9904 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 1.8333 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 1.8287 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0305 -3.9549 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 -2.9036 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 -5.2769 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1336 0.5439 -1.4986 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5498 -1.6202 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 1.3679 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 -6.3205 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 1.6925 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2882 1.2786 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 2.4547 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 1.8052 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0534 -7.6366 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 2.8921 1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 2.5674 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 2.8015 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 4.1086 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 2.4227 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 2.1170 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 0.1118 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 0.4486 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 -0.5204 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 1.0092 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 -1.1018 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 0.6930 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 -1.4178 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 -0.8510 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9652 -0.5545 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6039 0.2075 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3754 -1.0072 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5269 -4.1509 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2700 -3.5557 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6168 -2.6798 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9003 -3.2942 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0816 -5.0826 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3076 -5.6827 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4220 0.3157 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0953 -1.8331 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 -1.2248 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9177 -6.4963 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 -5.9456 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9734 2.2496 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1299 1.4361 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6810 0.6779 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3393 1.5540 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -8.0526 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 -8.3683 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 -7.5005 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9353 3.4823 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3264 2.9046 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 5.0246 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 2.4343 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6878 2.9952 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 1.5635 -3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 2.5012 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6286 1.9450 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 -1.8017 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4809 -1.3922 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 1.1925 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9372 -0.3396 -2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5265 0.3638 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1612 -0.4589 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 35 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 30 2 0 0 0 0
7 39 1 0 0 0 0
7 71 1 0 0 0 0
8 39 2 0 0 0 0
9 25 1 0 0 0 0
9 27 2 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 2 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 2 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
26 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
36 37 2 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
4.2 InChl
InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1
4.3 InChlKey
NOZIJMHMKORZBA-KJCUYJGMSA-N
4.4 Canonical SMILES
CCCCCCOC(C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)C=C(C)C(=O)O)Cl
4.5 lsomeric SMILES
CCCCCCO[C@@H](C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)/C=C(\C)/C(=O)O)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
