3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
1.3937 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -0.0001 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 1.2253 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 1.2250 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 -1.2248 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 -1.2251 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 2.4509 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3934 2.4502 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -2.4500 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -2.4506 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 3.6588 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 3.6586 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 -3.6583 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 -3.6587 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5379 0.0007 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 0.0005 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 -0.0003 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 -0.0011 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 0.0006 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9335 0.0003 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9332 -0.0006 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 -0.0014 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 -0.0002 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 -0.0007 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4771 2.5165 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 2.5155 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 -2.5153 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4770 -2.5162 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 4.5996 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 4.5991 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 -4.5988 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -4.5994 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 0.0012 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 0.0012 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 -0.0006 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 -0.0017 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 0.0009 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4769 0.0008 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 -0.0012 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4755 -0.0022 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 -0.0004 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7164 -0.0010 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 18 2 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,10-diphenylanthracene
4.2 InChl
InChI=1S/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18H
4.3 InChlKey
FCNCGHJSNVOIKE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5
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
