3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-3.1054 1.1332 -0.8108 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 -1.6279 0.4380 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -1.7440 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 -0.8296 2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 -1.6411 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 2.5407 -1.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 2.6236 1.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 -2.6133 -1.4563 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -2.7485 -1.6744 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 1.1061 0.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9131 2.3761 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 -0.1538 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 2.0776 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 2.2002 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 2.3390 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 2.1777 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -2.0921 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -1.3833 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -1.8466 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0096 -2.0225 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 -1.4915 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 -2.2284 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -2.5653 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 -2.4435 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 2.4538 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1396 2.2924 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 2.4305 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 -0.9969 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 2.6772 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 1.1755 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2009 2.3040 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 3.2440 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 -0.1160 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 -0.2351 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 2.3518 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 2.0899 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -1.1118 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 -3.0333 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 -2.8064 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4885 2.5541 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 2.2767 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 -0.0117 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 -1.6019 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 2.7528 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 3.5999 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 1.7914 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 25 1 0 0 0 0
15 35 1 0 0 0 0
16 26 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
21 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-5-[[2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
4.2 InChl
InChI=1S/C20H17N3O4S2/c1-24-14-5-2-12(3-6-14)19-21-9-15(29-19)10-28-20-23-22-18(27-20)13-4-7-16-17(8-13)26-11-25-16/h2-8,15H,9-11H2,1H3
4.3 InChlKey
VMUIILLRSVYCCU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NCC(S2)CSC3=NN=C(O3)C4=CC5=C(C=C4)OCO5
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
