3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-2.5872 0.7979 -1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -2.5854 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 0.5690 -0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 -0.3555 -0.3415 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 1.9492 -0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7144 0.2677 1.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0723 1.7348 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 1.6971 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 1.0433 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 -0.6312 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 -0.0842 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -1.0351 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 0.2500 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2645 -1.3794 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 -1.4115 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -0.8267 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4479 2.9885 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6449 0.1014 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 2.3956 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 1.9789 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 2.5861 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 1.5828 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 1.1371 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 1.3520 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -0.4398 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5938 -1.6919 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -1.5632 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4471 -0.9961 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 -2.1922 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 -1.1035 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbaldehyde
4.2 InChl
InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1
4.3 InChlKey
PCYQRXYBKKZUSR-VHSXEESVSA-N
4.4 Canonical SMILES
C1C2CN(CC1C3=CC=CC(=O)N3C2)C=O
4.5 lsomeric SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C=O
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