3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-2.4634 -2.5801 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -3.4889 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 3.1571 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 2.3949 1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -0.3787 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 -0.7434 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 -1.3017 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 0.2259 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -0.9397 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 1.5231 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 -2.0655 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 0.9080 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8638 -2.5914 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 1.8447 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -2.9736 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -0.0465 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -0.0253 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 2.4920 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 0.9474 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 2.2067 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -0.3396 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 1.0472 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 0.4848 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 1.8718 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 1.5905 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -3.2197 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0578 -0.4687 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 -1.8110 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 1.2440 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 2.8349 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -3.9805 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8611 -0.9414 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 3.4854 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 0.7080 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -1.1980 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 1.2746 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 -3.0374 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 0.2538 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 2.7313 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6525 -2.6502 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3645 -3.3205 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 -4.2219 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1313 2.7849 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5953 2.0528 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 20 1 0 0 0 0
3 43 1 0 0 0 0
4 25 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C22H18O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-9,11-12,23-25H,10H2,1H3
4.3 InChlKey
XCJSWJPRPDMYLS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C3=C(C=CC2=C(C(=C1)O)CC4=CC=C(C=C4)O)C=C(C=C3)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
