3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 32 0 0 0 0 0 0 0999 V2000
-0.1482 -1.1370 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 -1.9307 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 0.2459 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 -0.8294 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 0.4379 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -1.6211 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 1.1650 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -0.7031 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 0.6981 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 1.5960 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 -0.9570 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 -1.1462 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 1.5968 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 1.4744 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 0.2106 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 -0.2337 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 1.1336 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 -2.5393 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 -2.5398 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 -2.6924 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 2.2311 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 2.5784 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 -1.9312 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 -2.2100 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 2.6708 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 2.3691 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 0.1437 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 -0.5916 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 1.8419 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 2 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11H-benzo[b]fluorene
4.2 InChl
InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2
4.3 InChlKey
HAPOJKSPCGLOOD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C31
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
