3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-5.9058 0.5295 -0.0015 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 0.1931 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 0.7548 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 1.7382 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 -0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7802 0.8110 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 -0.5384 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 1.0308 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 -0.0470 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 -1.6420 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 1.1514 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 -1.5641 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 -1.3700 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 0.1173 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 -1.2270 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 1.5493 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 -0.9139 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 2.3533 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 2.3510 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 2.0672 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 -2.6683 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 2.1937 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 -2.6061 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -2.2274 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 -2.0275 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3899 2.0857 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 2.1006 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8083 1.5704 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0159 -1.5370 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 -1.5303 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1769 -0.5660 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-bromo-N,N-dimethyl-9H-fluoren-2-amine
4.2 InChl
InChI=1S/C15H14BrN/c1-17(2)13-4-6-15-11(9-13)7-10-8-12(16)3-5-14(10)15/h3-6,8-9H,7H2,1-2H3
4.3 InChlKey
KABXKWWJTYSDTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)Br
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
