3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-6.0443 0.1257 1.2987 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 -3.8770 -1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 -4.6679 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 2.9861 -0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1867 0.1614 2.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 1.5814 -0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 0.8029 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 2.6770 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 1.9260 0.9729 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 -0.8617 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 0.4704 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 1.6677 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -2.9456 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -1.6806 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 -3.3972 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 -1.3230 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5290 -2.6086 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 2.6541 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 0.7663 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 1.8396 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 -4.9659 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8471 2.7403 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 0.8525 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5685 2.1523 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 1.1180 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 1.5244 1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -0.1449 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8653 2.4108 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 0.8722 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8409 -1.3706 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 0.6612 -2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 -1.5816 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 -0.5657 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 -1.3422 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 -0.6911 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 -2.9691 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 3.3631 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2203 0.0837 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -5.2072 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 -5.8419 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 3.5128 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 0.1443 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2958 2.6743 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2387 2.4062 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 1.7738 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2070 1.9438 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 1.6785 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5595 3.2131 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9415 1.8333 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 -2.1725 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0616 1.4517 -3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -2.5365 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 -0.7299 -3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 25 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
4.2 InChl
InChI=1S/C24H20N4O4S/c1-30-24-26-23(16-7-12-20-21(13-16)32-15-31-20)28(27-24)18-10-8-17(9-11-18)25-22(29)14-33-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,29)
4.3 InChlKey
QPGYAMIHXLCFTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5
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
