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
-4.8949 -0.6740 -1.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 -1.3509 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 0.3809 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -2.9887 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -0.5587 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 0.5460 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4622 0.0211 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -1.7173 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 -0.7139 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 1.9471 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5809 0.8298 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -2.0092 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 2.7673 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 0.5565 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 2.2148 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 -3.0773 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 -0.1542 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 1.4414 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 0.0196 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 1.6154 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0316 0.9044 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -1.9950 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0730 2.4138 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 0.4008 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4637 1.2588 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -2.2096 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 3.8475 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2468 2.8698 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -4.0948 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3578 -0.8298 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 2.0003 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 2.3043 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0930 1.0441 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 -1.2398 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 34 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 8 2 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(9H-pyrido[2,3-b]indol-4-ylamino)phenol
4.2 InChl
InChI=1S/C17H13N3O/c21-12-5-3-4-11(10-12)19-15-8-9-18-17-16(15)13-6-1-2-7-14(13)20-17/h1-10,21H,(H2,18,19,20)
4.3 InChlKey
RXPZOSHFGJWSLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(C=CN=C3N2)NC4=CC(=CC=C4)O
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
