3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 0 0 0 0 0 0999 V2000
2.1600 2.9699 2.7093 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -0.5834 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4549 -0.2596 -1.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6631 -2.5076 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 1.2962 -0.3469 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 1.6537 0.9161 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 1.0224 1.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4102 1.8346 -2.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5967 0.7555 -2.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 1.6861 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 1.0923 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 1.1981 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 1.9210 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 1.1256 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 1.8243 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9974 0.2294 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2316 0.0583 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 -0.9246 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0472 -1.2859 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 1.0504 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 0.0696 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6343 1.6090 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1772 -1.5498 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3439 -2.2358 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9063 0.4733 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3317 -1.2361 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 -0.4633 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5018 -2.5088 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5999 -2.8439 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8267 -1.7469 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1504 -2.1650 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0577 -1.5589 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 2.7784 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7054 1.2596 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 0.0298 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 1.3955 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 0.1011 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 1.5342 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7303 2.9889 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 1.7127 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 0.3053 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 0.8281 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 2.0647 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 2.1941 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8892 -1.3003 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 -2.4909 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8209 1.4808 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7858 -1.5398 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4712 -2.9992 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8794 -3.5918 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 -3.1775 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1476 -1.4466 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7717 -1.9535 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 14 2 0 0 0 0
8 22 1 0 0 0 0
9 17 1 0 0 0 0
9 22 2 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 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 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 31 2 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide
4.2 InChl
InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)
4.3 InChlKey
FOFDIMHVKGYHRU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6
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
