3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.7139 2.9590 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 0.3206 0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 0.2014 -0.5746 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2235 -0.3957 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -0.0496 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 0.6239 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 0.9149 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.1019 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 1.3058 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 1.9654 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -1.7510 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -0.7402 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 -1.0691 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 0.5952 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 2.3057 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 -1.4362 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 -1.7558 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -2.7509 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1613 -2.4106 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 2.3520 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 -1.0831 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 1.5948 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -2.0608 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 -0.8263 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 1.3841 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 3.3465 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 -2.2350 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -2.8000 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 -3.7955 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9111 -3.1894 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 2.9997 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9194 2.5196 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 2.6697 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8047 -0.3479 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3402 -1.1104 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 -2.0591 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 3.8199 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 3 2 0 0 0 0
2 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 2 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
9 15 2 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2,4-dimethylphenyl)diazenyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3
4.3 InChlKey
JBTHDAVBDKKSRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)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
