3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
0.0768 2.4514 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 -0.1302 -2.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 -0.3533 0.9549 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 1.5971 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -0.1531 -1.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 0.0273 -0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7065 -0.6380 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 1.5240 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 0.3253 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 -0.3024 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -1.9826 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -0.1788 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -0.1399 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 -0.0177 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 2.8148 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 -2.3468 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -0.4077 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3620 -1.3721 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 -0.1336 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 -0.3623 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -0.2213 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -0.3832 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 -0.1404 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 -2.7375 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 0.7270 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3767 2.7804 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 2.9163 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 3.6787 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 -3.3950 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 -0.5188 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 -1.6776 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 -0.0380 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -0.4381 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 -0.1875 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1'-methylspiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione
4.2 InChl
InChI=1S/C16H13N3O2/c1-19-13-9-5-3-7-11(13)16(15(19)21)17-12-8-4-2-6-10(12)14(20)18-16/h2-9,17H,1H3,(H,18,20)/t16-/m1/s1
4.3 InChlKey
CSSIRHNNISVTOC-MRXNPFEDSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2[C@@]3(C1=O)NC4=CC=CC=C4C(=O)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
