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
-5.7710 -0.6068 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -2.7491 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -0.9830 -0.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 0.2769 1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 1.8699 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 1.9849 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 0.6008 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 0.7202 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 -0.5333 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 -0.5776 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 0.5891 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 0.7981 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 -1.6852 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 -1.7400 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -0.3596 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -0.5787 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -1.5987 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -1.7401 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 1.8187 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 2.0855 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -0.3058 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 2.7135 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1734 2.7666 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 1.8639 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2570 2.8585 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 2.1703 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 -2.6696 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 -2.6708 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -2.6602 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 2.5505 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5876 1.6210 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 2.2662 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 2.5556 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0636 -1.5029 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -3.5093 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 3.6704 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 2.2855 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7337 -0.9437 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 34 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 38 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethenyl-3,7-dihydroxy-8-methyl-9,10-dihydrophenanthrene-2-carboxylic acid
4.2 InChl
InChI=1S/C18H16O4/c1-3-10-12-5-4-11-9(2)15(19)7-6-13(11)14(12)8-16(20)17(10)18(21)22/h3,6-8,19-20H,1,4-5H2,2H3,(H,21,22)
4.3 InChlKey
DHTDQIZTXZNGCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=C(C(=C(C=C32)O)C(=O)O)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
