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
-4.8496 0.0939 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 -0.3991 -0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 2.3017 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 2.1149 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3009 1.0488 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 0.8550 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 -0.2181 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -0.2898 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 1.1541 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 0.8152 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 -1.3571 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 -1.4459 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 0.0092 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 -1.2443 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 -0.3460 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -1.4731 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 2.4891 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7801 2.0067 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0548 -2.7428 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -3.3722 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2666 2.5546 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9620 3.1542 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 2.0473 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 3.0122 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -2.3368 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -2.1290 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 -2.3811 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 2.8694 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8269 3.2201 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 2.4594 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 1.7780 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 2.7859 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 2.4063 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 -3.3126 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1223 0.8998 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2810 -1.2858 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -4.4164 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 -2.8579 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 2 0 0 0 0
5 9 1 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 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
14 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 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 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
4-ethenyl-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C18H18O2/c1-4-12-9-17(20)11(3)14-6-5-13-10(2)16(19)8-7-15(13)18(12)14/h4,7-9,19-20H,1,5-6H2,2-3H3
4.3 InChlKey
SHERRMHZTJGNCS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)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
