3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 0 0 0 0 0 0999 V2000
1.4017 -0.8234 1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -0.8234 -1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 0.8707 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 0.8706 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 1.7185 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 1.7185 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6311 -0.0016 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 -0.0016 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -0.0379 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -0.0379 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 1.6813 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 1.6813 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 0.7975 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 0.7975 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 -0.9359 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 -0.9359 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 2.6026 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1267 2.6026 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 2.5293 -3.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 2.5292 3.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 -0.5124 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -0.5124 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 -2.2204 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 -2.2204 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1155 3.4377 -3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 3.4377 3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 3.4010 -3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 3.4010 3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8388 -1.3763 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8388 -1.3764 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0068 -3.0843 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0068 -3.0844 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9272 -2.6623 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -2.6623 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8223 -0.9251 2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8224 -0.9250 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1022 -4.4590 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -4.4590 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 0.7659 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 0.7659 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 2.6723 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 2.6724 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 2.5179 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 2.5178 3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 0.4891 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 0.4906 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 -2.5540 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -2.5540 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 4.1169 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 4.1168 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 4.0515 -4.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 4.0515 4.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1734 -1.3742 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 -0.6996 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7114 -3.3372 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7136 -3.3358 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0073 0.1518 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 -1.1456 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7880 -1.4254 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1878 -1.7680 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6767 -0.4428 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3667 -0.2139 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4992 -5.1542 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 -4.8131 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -4.4815 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5002 -5.1545 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7467 -4.4819 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 -4.8125 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 53 1 0 0 0 0
2 8 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 17 2 0 0 0 0
6 12 1 0 0 0 0
6 18 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 41 1 0 0 0 0
18 26 1 0 0 0 0
18 42 1 0 0 0 0
19 27 1 0 0 0 0
19 43 1 0 0 0 0
20 28 1 0 0 0 0
20 44 1 0 0 0 0
21 29 1 0 0 0 0
21 45 1 0 0 0 0
22 30 1 0 0 0 0
22 46 1 0 0 0 0
23 31 2 0 0 0 0
23 47 1 0 0 0 0
24 32 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
30 34 2 0 0 0 0
30 36 1 0 0 0 0
31 33 1 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
32 38 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,5-dimethylphenyl)-1-[3-(3,5-dimethylphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
4.2 InChl
InChI=1S/C36H30O2/c1-21-13-22(2)16-27(15-21)31-19-25-9-5-7-11-29(25)33(35(31)37)34-30-12-8-6-10-26(30)20-32(36(34)38)28-17-23(3)14-24(4)18-28/h5-20,37-38H,1-4H3
4.3 InChlKey
FODYBPPVIXVLOU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C2=CC3=CC=CC=C3C(=C2O)C4=C(C(=CC5=CC=CC=C54)C6=CC(=CC(=C6)C)C)O)C
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
