3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-5.2069 -0.6495 -0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 -2.0118 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 1.6562 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 0.4923 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 0.9099 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -0.7422 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 -0.4868 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 2.5109 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 2.5096 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6133 0.5388 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 1.4352 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 -1.9397 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -1.3674 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 -0.6677 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 0.5477 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -1.8951 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 -0.8403 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 2.9915 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 1.9096 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3688 3.3033 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 2.9901 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 3.3019 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 1.9073 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 1.4928 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 2.5062 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 -2.8962 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 -2.4406 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 0.9510 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 -2.8323 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dibromo-9,9-dimethylfluorene
4.2 InChl
InChI=1S/C15H12Br2/c1-15(2)13-6-4-9(16)7-12(13)11-5-3-10(17)8-14(11)15/h3-8H,1-2H3
4.3 InChlKey
ASUQXIDYMVXFKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=C(C=C(C=C2)Br)C3=C1C=C(C=C3)Br)C
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
