3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
23 25 0 0 0 0 0 0 0999 V2000
-0.4929 -1.7287 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 -0.7518 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9353 1.4618 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 0.2829 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 0.4548 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -0.8175 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -1.0886 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 1.1628 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 1.5787 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 -1.0237 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -1.6033 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 1.3883 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7307 0.1055 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 -2.7321 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 2.2387 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 2.5856 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -2.0227 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -2.6628 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8479 2.2521 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 -0.0208 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 2.0318 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 2.0309 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 12 2 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-pyrido[3,4-b]indol-3-amine
4.2 InChl
InChI=1S/C11H9N3/c12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-13-11/h1-6,14H,(H2,12,13)
4.3 InChlKey
UGMPOJSWOINMDE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC(=NC=C3N2)N
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