3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
0.8771 0.9227 1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3859 1.0264 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 0.9371 1.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 -0.1857 -0.6186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6191 -0.1807 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 -1.4613 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 0.3773 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 0.3912 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 -0.7399 -1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -0.1783 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -0.7396 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 1.4386 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 -2.5874 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 -1.4286 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 -0.1646 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 0.9301 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 -3.7487 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 -2.5901 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5774 0.3972 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 2.6002 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 0.7259 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -3.7500 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7546 1.5460 1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 3.0210 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 1.1469 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3688 2.2945 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -0.1554 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 1.5435 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 -1.1762 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 -1.1792 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -2.5954 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -0.5490 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 -0.5919 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 -4.6515 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3527 -2.5928 3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6571 0.4113 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 3.1811 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 -0.1727 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 -4.6545 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.2620 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4371 0.8062 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 1.9226 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 2.3870 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8263 3.9144 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6198 0.5822 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3988 2.6222 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[anilino(phenyl)methyl]-2-methylquinolin-8-ol
4.2 InChl
InChI=1S/C23H20N2O/c1-16-12-13-18-14-15-20(23(26)22(18)24-16)21(17-8-4-2-5-9-17)25-19-10-6-3-7-11-19/h2-15,21,25-26H,1H3
4.3 InChlKey
WEENRMPCSWFMTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C1)C=CC(=C2O)C(C3=CC=CC=C3)NC4=CC=CC=C4
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
