3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.6724 -2.5649 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 1.8039 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8593 -1.2503 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 0.3978 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 2.2840 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 2.7741 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 0.8665 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 1.7846 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 -0.0565 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 -0.4871 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 0.4648 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 -1.9798 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1743 2.2488 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -1.3699 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 -0.0167 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 1.3489 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 -0.8443 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 -1.7589 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 1.4268 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 -2.5028 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 -2.5690 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 2.9167 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0215 3.7476 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 2.3120 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 2.9880 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 -2.3489 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 3.3177 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 -2.1470 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 -0.6832 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8278 -2.7772 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2661 0.9402 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 2.1547 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 1.9535 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -2.4543 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 -3.5626 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 -1.9492 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 2.7757 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9029 -2.1905 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -2.9627 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 -1.5645 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 -3.2297 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 37 1 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 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 16 1 0 0 0 0
15 29 1 0 0 0 0
17 18 1 0 0 0 0
18 30 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
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1-methoxyethyl)-1-methyl-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C18H20O3/c1-10-14-5-4-12-8-13(19)9-16(11(2)21-3)18(12)15(14)6-7-17(10)20/h6-9,11,19-20H,4-5H2,1-3H3
4.3 InChlKey
GLKYZNQTRHKASO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)O)C(C)OC)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
