3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
0.8928 2.8399 1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2514 -1.0050 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 1.7143 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 -1.5798 -0.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 -0.8627 -0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 -2.4759 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 -3.2054 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -2.9982 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -0.6177 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -0.2243 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 0.6624 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 1.1327 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9390 0.9271 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 1.9192 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 1.8260 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7834 -0.0484 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 -1.2839 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -0.1679 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 2.2716 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 1.1758 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 -3.0058 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 -2.6358 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 -4.2046 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0932 -3.8590 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0314 -2.3013 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 2.4709 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 2.8885 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 0.1331 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 -2.1006 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 -0.7462 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 2.4785 1.1509 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9903 3.0600 -0.4374 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5808 2.3312 -0.2953 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6248 1.7034 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 9 2 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
M ISO 3 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
2-cyclopropyl-7-(trideuteriomethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
4.2 InChl
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/i1D3
4.3 InChlKey
NQDJXKOVJZTUJA-FIBGUPNXSA-N
4.4 Canonical SMILES
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
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
