3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
7.3548 0.5945 0.0473 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 -1.6291 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4743 1.1794 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 0.2997 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 1.5367 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -0.5051 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 -1.6768 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0200 -1.7107 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 -0.6457 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 0.7154 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1076 -1.1224 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4073 0.1596 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 -0.1001 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -1.0540 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 1.6683 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 1.2588 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 0.3900 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 0.3111 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 -0.5238 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 -0.3276 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9471 -0.3654 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 1.7886 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4363 2.0377 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8011 -2.2790 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1177 -0.9658 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 -1.8879 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3555 0.0125 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4101 0.5205 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -2.1148 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 2.7287 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1050 2.0575 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 -1.5112 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 -1.1212 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -1.1851 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 2.5761 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 2.9994 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7858 -3.3631 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 20 1 0 0 0 0
7 24 2 0 0 0 0
8 21 2 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
4.2 InChl
InChI=1S/C16H13N3O4S/c20-14(8-23-15-11-3-6-24-16(11)18-9-17-15)19-10-1-2-12-13(7-10)22-5-4-21-12/h1-3,6-7,9H,4-5,8H2,(H,19,20)
4.3 InChlKey
NVMOICIIZWAJCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C(O1)C=CC(=C2)NC(=O)COC3=C4C=CSC4=NC=N3
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
