3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
1.4689 -0.5231 -1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 -0.5231 1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0476 -4.3944 -0.2619 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.0476 -4.3945 0.2619 O 0 5 0 0 0 0 0 0 0 0 0 0
7.8825 -2.8420 -1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8826 -2.8421 1.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 -3.2416 -0.7565 N 0 3 0 0 0 0 0 0 0 0 0 0
-7.0149 -3.2415 0.7565 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6142 1.1703 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 1.1703 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 2.0180 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 2.0180 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 0.2987 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 0.2987 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 1.9810 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 1.9810 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 0.2623 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 0.2622 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 1.0974 1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 1.0974 -1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 2.9015 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 2.9015 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 -0.6353 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 -0.6353 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 2.8286 3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 2.8285 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 3.7367 3.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 3.7367 -3.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 3.7004 3.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 3.7004 -3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 -1.9214 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 -1.9213 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 -0.2131 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 -0.2131 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 -2.7849 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 -2.7849 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9074 -1.0767 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9074 -1.0766 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 -2.3625 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9642 -2.3625 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 1.0658 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 1.0658 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 2.9711 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 2.9710 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0708 2.8172 3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 2.8171 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 4.4157 3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 4.4157 -3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 4.3509 4.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 4.3508 -4.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2026 -2.2660 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -2.2659 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 0.7860 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 0.7860 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 -1.0730 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 -1.0730 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0007 -3.7795 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 -3.7795 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6498 -0.7137 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6498 -0.7136 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 55 1 0 0 0 0
2 14 1 0 0 0 0
2 56 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
7 39 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 21 2 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
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 25 2 0 0 0 0
16 20 1 0 0 0 0
16 26 2 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
23 31 2 0 0 0 0
23 33 1 0 0 0 0
24 32 2 0 0 0 0
24 34 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 35 1 0 0 0 0
31 51 1 0 0 0 0
32 36 1 0 0 0 0
32 52 1 0 0 0 0
33 37 2 0 0 0 0
33 53 1 0 0 0 0
34 38 2 0 0 0 0
34 54 1 0 0 0 0
35 39 2 0 0 0 0
35 57 1 0 0 0 0
36 40 2 0 0 0 0
36 58 1 0 0 0 0
37 39 1 0 0 0 0
37 59 1 0 0 0 0
38 40 1 0 0 0 0
38 60 1 0 0 0 0
M CHG 4 3 -1 4 -1 7 1 8 1
4. 国际命名与标识
4.1 IUPAC Name
1-[2-hydroxy-3-(4-nitrophenyl)naphthalen-1-yl]-3-(4-nitrophenyl)naphthalen-2-ol
4.2 InChl
InChI=1S/C32H20N2O6/c35-31-27(19-9-13-23(14-10-19)33(37)38)17-21-5-1-3-7-25(21)29(31)30-26-8-4-2-6-22(26)18-28(32(30)36)20-11-15-24(16-12-20)34(39)40/h1-18,35-36H
4.3 InChlKey
MCKOBOYULUSWGP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C5=CC=C(C=C5)[N+](=O)[O-])O)O)C6=CC=C(C=C6)[N+](=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
