3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 42 0 0 0 0 0 0 0999 V2000
-0.5083 -1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -1.1001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3972 0.2198 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0160 -2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 -0.4393 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 0.4392 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 2.1990 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 2.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4028 -2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 -3.5001 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 -3.7169 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 1.7530 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 3.5001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 0.6615 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4028 2.8386 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 -1.7530 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1219 3.7170 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 -0.6615 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 -3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -4.3616 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 -4.7409 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 3.8450 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 4.3616 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3508 -1.9462 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 2.7949 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 1.9461 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7383 0.5167 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 4.7410 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 -0.5167 -0.0001 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 7 2 0 0 0 0
2 4 1 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 10 2 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 13 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
13 21 2 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 19 2 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 28 1 0 0 0 0
20 31 1 0 0 0 0
21 30 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 33 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
coronene
4.2 InChl
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H
4.3 InChlKey
VPUGDVKSAQVFFS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7
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
