3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-3.6081 2.6813 -1.2225 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7329 -2.4261 -0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 0.6130 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7835 1.3961 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 2.8791 0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -0.9187 0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0201 -1.9472 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5552 -0.6749 -0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 1.1563 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0540 0.3971 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8690 -0.1639 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3312 -2.0837 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9681 -1.0941 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4968 -2.9358 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6017 0.1889 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -0.4233 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 0.4983 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 1.6360 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 -0.7692 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3595 0.2388 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 1.5062 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 -0.8988 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 0.1032 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4871 0.1591 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 0.8876 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 1.2594 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6932 0.8452 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4682 -1.2349 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 2.1116 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8615 -1.2567 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8804 0.1373 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6554 -1.9428 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 3.4460 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9291 -3.3705 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8725 -0.1210 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0274 0.8498 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3949 -2.4662 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 -2.1275 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9384 -0.7690 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0278 -1.0982 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5401 -2.9642 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3854 -3.9640 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 -0.8350 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -1.1981 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 -1.6785 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 2.4173 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -1.8959 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 1.9337 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7465 1.9308 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5407 -1.7912 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0209 2.6944 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8166 0.6769 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5693 -3.0238 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 2.8214 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3726 3.5654 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 4.4320 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5740 -3.7749 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3255 -3.7142 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9426 -3.7556 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 23 2 0 0 0 0
7 30 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
9 48 1 0 0 0 0
10 25 1 0 0 0 0
10 26 2 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
4.2 InChl
InChI=1S/C24H25N3O6S/c1-30-18-6-3-16(4-7-18)19-15-34-24(25-19)26-23(29)17-5-8-20(21(13-17)31-2)33-14-22(28)27-9-11-32-12-10-27/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26,29)
4.3 InChlKey
SJPVXFZDWAIFFT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=C(C=C3)OCC(=O)N4CCOCC4)OC
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
