3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
4.7948 0.9256 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 -0.8792 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 0.1244 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -0.1305 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -0.9324 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -2.3437 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -2.5961 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 -1.4496 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 0.9487 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 1.4577 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 -0.6638 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9898 0.6880 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 -1.6854 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 2.2617 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 2.5128 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 1.7025 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 0.6481 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 -0.6207 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 -1.7686 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9935 1.8008 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -3.0874 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 -2.5130 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 -3.5255 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 -2.7371 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 -2.7050 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 3.1239 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 3.5458 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 2.7273 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 -2.3909 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -1.4119 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -2.3906 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 2.4234 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 1.4537 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9322 2.4199 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 1.8885 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 -1.8409 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 35 1 0 0 0 0
2 18 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 18 1 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 17 1 0 0 0 0
16 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dimethyl-4,5-dihydropyrene-2,7-diol
4.2 InChl
InChI=1S/C18H16O2/c1-9-13-5-3-12-8-16(20)10(2)14-6-4-11(7-15(9)19)17(13)18(12)14/h3,5,7-8,19-20H,4,6H2,1-2H3
4.3 InChlKey
RANBJQUPXLJZJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C=CC3=C4C2=C1CCC4=CC(=C3C)O)O
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
