3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
0.0000 0.7076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -0.7076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 -0.6959 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 0.6958 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -0.6960 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 0.6957 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 -1.3945 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 1.3945 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 1.3943 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 -1.4641 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7136 1.4642 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 -1.4636 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7138 1.4640 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 -2.4832 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 2.4830 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2306 2.4832 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2306 -2.4831 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 -1.2330 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 -1.2326 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -2.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 1.2334 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 2.5459 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3026 1.2326 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 -1.2329 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 -2.5453 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 -1.2316 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 2.5456 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3030 1.2323 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3015 1.2330 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 10 2 0 0 0 0
3 11 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,6,7-tetramethylnaphthalene
4.2 InChl
InChI=1S/C14H16/c1-9-5-13-7-11(3)12(4)8-14(13)6-10(9)2/h5-8H,1-4H3
4.3 InChlKey
QYEOHOUFXNEWEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C)C=C(C(=C2)C)C
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
