3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 0 0 0 0 0 0999 V2000
1.2874 1.1607 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2874 1.1607 1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 1.0839 -1.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1965 1.0838 1.5619 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 -0.5331 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 -0.5331 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 -1.3809 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 -1.3807 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -1.3441 1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 -1.3440 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6160 0.3386 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6161 0.3386 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 0.3743 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 0.3743 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -0.4610 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -0.4610 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 -2.2644 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 -2.2644 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -2.1918 2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 -2.1917 -2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 1.2716 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9066 1.2717 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 -3.0995 2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 -3.0994 -2.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6844 -3.0633 3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 -3.0632 -3.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 2.2376 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5017 2.2376 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 3.0639 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4555 3.0640 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 1.9058 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1285 1.9057 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7805 2.9015 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 2.9014 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 -0.4379 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 -0.4378 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 -2.3339 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 -2.3339 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 -2.1806 3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6340 -2.1805 -3.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 -3.7784 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 -3.7783 -3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 -3.7137 4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9514 -3.7137 -4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 1.7319 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 1.7318 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 2.3655 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2417 2.3656 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9438 3.8341 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9438 3.8341 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3457 1.7382 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 1.7381 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5206 3.5345 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5207 3.5344 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 45 1 0 0 0 0
2 12 1 0 0 0 0
2 46 1 0 0 0 0
3 21 1 0 0 0 0
3 31 2 0 0 0 0
4 22 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 17 2 0 0 0 0
8 10 1 0 0 0 0
8 18 2 0 0 0 0
9 15 1 0 0 0 0
9 19 2 0 0 0 0
10 16 1 0 0 0 0
10 20 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 27 2 0 0 0 0
22 28 2 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 33 2 0 0 0 0
29 49 1 0 0 0 0
30 34 2 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxy-3-pyridin-2-ylnaphthalen-1-yl)-3-pyridin-2-ylnaphthalen-2-ol
4.2 InChl
InChI=1S/C30H20N2O2/c33-29-23(25-13-5-7-15-31-25)17-19-9-1-3-11-21(19)27(29)28-22-12-4-2-10-20(22)18-24(30(28)34)26-14-6-8-16-32-26/h1-18,33-34H
4.3 InChlKey
XSBMCSCMQZOZOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C5=CC=CC=N5)O)O)C6=CC=CC=N6
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
