3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-0.0170 0.3788 1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 -3.4757 -1.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3612 0.1919 -1.4836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 0.5447 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -0.5011 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 0.3971 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 2.0058 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2257 -0.6441 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 -0.5257 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3954 -1.3404 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 1.2373 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 -1.6528 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 -0.6102 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 2.2526 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1404 2.9310 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -2.4887 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 0.2370 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 0.1919 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 -1.3729 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 -2.3323 -1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 1.1543 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -1.7956 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 -1.5395 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 3.5570 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 4.2353 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 0.0357 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7583 -2.2903 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8742 -0.9562 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 -2.3734 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 4.5484 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -1.2681 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 1.9432 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 -0.3286 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 1.5122 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 2.7160 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 0.9974 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -1.5163 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -2.9794 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 1.8059 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0442 -2.5405 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5524 -1.6314 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 3.8026 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 5.0086 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 0.6907 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 -2.9638 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 -1.0738 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 -3.0932 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 5.5646 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -3.7862 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 0.8486 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 18 2 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
10 20 1 0 0 0 0
10 31 1 0 0 0 0
11 21 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 22 2 0 0 0 0
13 17 1 0 0 0 0
13 23 2 0 0 0 0
14 24 1 0 0 0 0
14 34 1 0 0 0 0
15 25 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 26 1 0 0 0 0
18 36 1 0 0 0 0
19 27 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 28 1 0 0 0 0
22 40 1 0 0 0 0
23 29 1 0 0 0 0
23 41 1 0 0 0 0
24 30 2 0 0 0 0
24 42 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[hydroxy-(4-hydroxynaphthalen-1-yl)-phenylmethyl]naphthalen-1-ol
4.2 InChl
InChI=1S/C27H20O3/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(30,18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28-30H
4.3 InChlKey
OUYLDJXFDLBCTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=C(C3=CC=CC=C32)O)(C4=CC=C(C5=CC=CC=C54)O)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
