3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 28 0 0 0 0 0 0 0999 V2000
3.9937 -1.8528 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 1.9227 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 -0.1838 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -0.1945 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 1.1506 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 1.1339 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 -1.1901 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 1.5317 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 -0.8246 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -1.2153 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 1.4950 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 0.5169 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -0.8699 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 0.4661 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1002 -1.8858 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 2.9333 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -2.2377 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 2.5766 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3884 -2.2582 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 2.5354 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 0.7935 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 0.7201 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0031 -1.5490 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 -2.7869 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 -2.1511 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 -2.7177 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-9H-carbazol-3-ol
4.2 InChl
InChI=1S/C13H11NO/c1-8-2-4-12-10(6-8)11-7-9(15)3-5-13(11)14-12/h2-7,14-15H,1H3
4.3 InChlKey
HGWWJXCROVKODY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)NC3=C2C=C(C=C3)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