3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
2.1038 3.0570 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 0.4186 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -0.7583 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 -0.6653 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9611 0.3256 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 0.6114 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -0.9510 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1549 1.6567 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 1.7533 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -1.9965 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7784 -2.0931 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -1.7797 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8415 1.4401 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 0.7449 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -1.0845 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -1.6376 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5648 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 1.2980 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 0.0337 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 2.5885 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -2.9375 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 -3.0845 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -2.7978 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 2.4587 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 1.7048 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4341 -2.0703 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 -2.5191 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 -0.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 2.1794 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8777 -0.0838 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 3.8561 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 3.2275 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 3 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 9 2 0 0 0 0
8 20 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
chrysen-6-amine
4.2 InChl
InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2
4.3 InChlKey
KIVUHCNVDWYUNP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)N
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
