3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-4.0101 2.9521 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 0.4685 0.5771 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 0.4688 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3166 0.0750 -0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 0.0717 0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 -0.5935 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0212 1.5296 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -0.9861 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 -0.4593 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 0.3790 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 0.1642 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1889 0.5606 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 -0.8785 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 1.4220 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 1.8287 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9341 0.8250 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4090 -1.8778 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3648 -0.0152 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1224 1.1369 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1542 -1.6131 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 2.8874 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -2.3439 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1380 1.9607 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3131 -1.3768 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9554 -1.2717 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2053 -3.0133 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5753 -2.8813 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4800 1.0319 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0755 -0.2249 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5074 2.4938 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9497 -2.7204 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 -1.7714 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 2.3165 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0027 0.9519 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -2.0264 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2271 -1.5337 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 2.9293 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 3.6361 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 3.1801 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 -2.5132 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 -3.1357 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -2.4535 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5949 2.9456 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 -2.1682 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 -4.0011 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1946 -3.7658 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0880 1.9193 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1345 -0.2936 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 2.5972 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2641 3.2857 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 2.6685 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3098 -3.0503 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2394 -3.4619 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7955 -2.7002 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 2.6727 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 55 1 0 0 0 0
2 3 2 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
4 11 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 16 1 0 0 0 0
9 20 2 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 23 1 0 0 0 0
16 23 2 0 0 0 0
16 34 1 0 0 0 0
17 26 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 28 1 0 0 0 0
19 30 1 0 0 0 0
20 27 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
24 31 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C26H24N4O/c1-16-9-10-17(2)22(13-16)27-28-23-14-19(4)24(15-18(23)3)29-30-26-21-8-6-5-7-20(21)11-12-25(26)31/h5-15,31H,1-4H3
4.3 InChlKey
NPGIHFRTRXVWOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=CC4=CC=CC=C43)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
