3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
2.9229 -4.1822 3.2576 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 -1.0228 -2.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 3.0177 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 -2.4764 -1.7710 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 0.7098 -0.6635 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8988 -0.5473 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 2.0007 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9522 0.5955 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4888 2.0333 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 -0.9221 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 2.3071 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 -1.3523 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 -2.0796 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 2.3219 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 -2.8374 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 -0.0911 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 1.1780 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 1.7776 -2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 2.5667 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 2.0623 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 1.7920 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -2.4862 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 -0.1952 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 1.0739 2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 2.5958 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 -3.9874 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 0.3874 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 2.8370 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -3.6407 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 2.8516 1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1099 -4.3918 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 -1.8962 -4.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 0.8443 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3267 -0.3188 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1554 -0.5499 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 1.6769 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 1.5802 -2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 2.5550 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 2.0689 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 1.5958 -3.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1498 -1.8931 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0795 -0.7306 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9345 1.5171 3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 2.6121 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5278 -4.5930 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9762 0.3039 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 3.0329 3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3952 3.0612 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -5.2969 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 -1.9293 -4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 -2.9006 -3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 -1.5007 -4.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 7 2 0 0 0 0
4 12 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 13 2 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 20 1 0 0 0 0
14 25 2 0 0 0 0
15 26 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 24 2 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 28 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 29 2 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 30 1 0 0 0 0
25 44 1 0 0 0 0
26 31 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(6-bromo-2-methoxyquinolin-3-yl)-1-naphthalen-1-yl-2-phenylethanone
4.2 InChl
InChI=1S/C28H20BrNO2/c1-32-28-24(17-20-16-21(29)14-15-25(20)30-28)26(19-9-3-2-4-10-19)27(31)23-13-7-11-18-8-5-6-12-22(18)23/h2-17,26H,1H3/t26-/m1/s1
4.3 InChlKey
CNSCLWBBEGSWIM-AREMUKBSSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)C(C3=CC=CC=C3)C(=O)C4=CC=CC5=CC=CC=C54
4.5 lsomeric SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)[C@@H](C3=CC=CC=C3)C(=O)C4=CC=CC5=CC=CC=C54
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
