3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
-0.5193 0.4155 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2829 -0.7631 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 -0.6729 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 0.6025 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 0.3253 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 1.7460 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 1.6522 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5754 -0.9501 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -2.0937 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -1.7891 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 0.7333 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 1.4416 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1283 3.1281 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -1.0807 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9945 -1.6498 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2310 1.3023 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 0.0392 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 2.5814 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -2.9420 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -3.0842 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 -2.8064 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 1.7026 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 2.4596 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 3.2908 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 3.2911 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3546 3.9042 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 -2.0656 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 -2.5325 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 -0.2717 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8638 2.1850 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8789 -0.0763 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 13 2 0 0 0 0
6 7 2 0 0 0 0
6 14 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methylchrysene
4.2 InChl
InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3
4.3 InChlKey
ASVDRLYVNFOSCI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14
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
