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
0.2310 1.5790 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 1.1248 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3893 0.3870 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3625 -0.5729 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 0.8598 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 0.7317 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 -1.6086 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 -1.4528 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 1.3040 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 -1.2580 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 -1.0223 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 0.3359 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 0.0879 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 2.5878 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 -2.6517 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8736 -2.5155 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 2.3614 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4188 -2.0364 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 -1.7573 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 0.6489 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6451 1.3667 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -0.2769 0.4283 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 7 1 0 0 0 0
2 14 2 0 0 0 0
3 14 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 6 1 0 0 0 0
4 9 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 10 2 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-pyrido[2,3-b]indol-2-amine
4.2 InChl
InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)
4.3 InChlKey
FJTNLJLPLJDTRM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)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