3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.2063 -2.8784 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 -0.4729 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 1.8964 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 1.9088 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 0.6227 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8181 0.6362 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -0.5952 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 -0.5900 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 0.6509 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 0.6746 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 -1.7591 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.5185 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 -1.7520 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 -1.7206 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -0.4931 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 -1.7037 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9589 1.9596 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 1.8936 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6797 -0.5119 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 2.7525 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 2.7917 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 1.9724 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 2.7964 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 2.0095 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -2.7144 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 -2.7211 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 -2.6250 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 2.5987 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0276 1.8172 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 2.4897 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 2.1214 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 0.0042 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1135 -1.5168 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 -0.0189 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 -3.6100 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6516 -1.3770 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 3.6527 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 2.5709 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-ethenyl-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol
4.2 InChl
InChI=1S/C18H18O2/c1-4-12-10(2)18(20)9-16-14(12)6-5-13-11(3)17(19)8-7-15(13)16/h4,7-9,19-20H,1,5-6H2,2-3H3
4.3 InChlKey
FJDKWDFWAXRBGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=C(C(=C(C=C32)O)C)C=C)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
