3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.4340 -2.3526 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -0.0222 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1646 -2.3109 -0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 0.3508 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 2.4361 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 2.5818 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 1.1702 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 1.3217 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 0.0617 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 0.0056 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 -1.0851 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 1.1465 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 1.4114 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 -1.1550 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 -0.0192 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 -1.1667 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 -0.9873 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 0.2586 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 -2.8431 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2070 1.1977 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 3.3166 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 2.4031 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 3.4350 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 2.7925 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0023 2.0721 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 2.3881 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -2.0617 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 -1.8863 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 -3.0074 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 1.2894 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -3.8043 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 -2.1549 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 -2.9990 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 1.4921 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 1.9943 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2861 1.0133 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 18 2 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7-dimethoxy-9,10-dihydrophenanthrene-2,6-diol
4.2 InChl
InChI=1S/C16H16O4/c1-19-14-6-9-3-4-10-5-11(17)7-15(20-2)16(10)12(9)8-13(14)18/h5-8,17-18H,3-4H2,1-2H3
4.3 InChlKey
RQIIPCKHAHBFOT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C3=CC(=C(C=C3CC2)OC)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
