3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
3.8473 -2.2304 1.1442 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 -3.7615 -0.2779 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6456 -2.6132 -1.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 1.5108 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 2.1229 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 5.9608 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9411 -3.8068 -0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2133 -1.6679 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 0.0645 0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 -1.2789 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 -1.6117 -0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -1.7222 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3587 -3.0774 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 -0.7439 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8226 -3.4906 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5715 -1.2816 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9631 -1.1755 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2868 0.2018 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7313 -0.9325 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 1.5470 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7341 1.8630 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 2.3513 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 2.7755 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 0.7955 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3455 0.5821 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4059 -1.1389 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 3.7356 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 4.1561 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 -0.2638 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 4.6197 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0870 -0.0331 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 -2.1639 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8425 -3.0210 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1777 6.8137 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1548 -3.0853 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0133 -3.1981 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -3.7657 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 0.2536 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8734 -0.6533 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1649 -3.4927 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 -4.5036 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2564 -0.6592 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9174 -1.2695 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1806 1.8096 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 2.3077 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -0.3730 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 4.1356 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 -1.6550 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 -0.1913 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -1.7409 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 4.7819 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 0.8654 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 7.8426 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 6.6321 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 6.7475 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9756 -3.8087 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3141 -2.4173 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1829 -2.5318 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 29 1 0 0 0 0
11 32 2 0 0 0 0
12 33 2 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 26 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
31 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]morpholine
4.2 InChl
InChI=1S/C23H23N5O5S2/c1-13-17(25-21(34-13)27-4-6-31-7-5-27)12-32-18-8-14(29-2)9-19-15(18)10-20(33-19)16-11-28-22(24-16)35-23(26-28)30-3/h8-11H,4-7,12H2,1-3H3
4.3 InChlKey
MINMDCMSHDBHKG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(S1)N2CCOCC2)COC3=CC(=CC4=C3C=C(O4)C5=CN6C(=N5)SC(=N6)OC)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
