3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
5.4979 1.8782 0.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 -0.7849 -0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 -1.7322 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 0.5264 -1.1743 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 2.0735 -0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 2.3970 -0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -1.4850 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 0.6527 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4028 -0.5718 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 0.6796 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -1.0352 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 -0.7008 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 -0.8128 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5420 1.7261 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 -1.4789 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 -0.1860 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 0.8524 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 0.2334 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 1.4933 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 0.1490 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 -2.4553 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 -0.8267 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -2.1282 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 1.5364 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -1.6193 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 -2.4556 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 1.2213 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 1.0864 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 -2.0957 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -0.4522 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1790 -1.7822 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 2.7009 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 -2.6667 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5010 0.0743 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4673 2.2952 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 -3.4723 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7093 -0.5981 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 -2.8926 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 3.3683 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 17 2 0 0 0 0
6 24 1 0 0 0 0
6 39 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
4.2 InChl
InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
4.3 InChlKey
JLFSBHQQXIAQEC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)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
