3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
6.6500 1.9403 2.8782 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -0.4572 -2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 -1.5393 -2.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 3.8752 -1.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3063 -0.7539 -1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 0.1079 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1412 -0.7361 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5154 1.5873 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 0.0878 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -0.5179 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 2.5317 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 -2.2259 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 0.6178 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 -0.4832 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 0.0948 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 0.5682 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 -0.9260 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 -2.8800 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -2.8432 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -0.5318 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 1.1962 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 0.2932 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 -0.0099 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -0.1529 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 4.4890 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 4.7097 -2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 1.0983 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 -4.2343 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 -4.1976 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 1.7178 2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 -4.8931 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 1.6689 3.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2332 0.9165 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 0.0441 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 1.1008 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 0.6641 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 -1.9275 -3.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 -0.3908 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 2.0551 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 1.5501 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 2.5753 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 2.0993 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 -0.0963 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 -0.8977 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 0.4279 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -2.4706 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2288 -2.3121 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 -0.9747 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 1.2946 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 -0.0583 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 4.0572 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 5.5521 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 4.4207 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 4.8371 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9365 5.7011 -2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 4.2701 -3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 1.0708 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -4.7787 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -4.7108 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 2.1611 3.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -5.9479 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 2.0748 4.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 1.2569 2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 -0.2893 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 0.7964 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 -2.3987 -4.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 -1.0563 -3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -2.6631 -3.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 43 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 38 1 0 0 0 0
8 11 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 21 2 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
15 22 2 0 0 0 0
15 45 1 0 0 0 0
16 23 1 0 0 0 0
16 27 2 0 0 0 0
18 28 1 0 0 0 0
18 46 1 0 0 0 0
19 29 2 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 30 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 50 1 0 0 0 0
24 34 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 32 1 0 0 0 0
27 57 1 0 0 0 0
28 31 2 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
4.2 InChl
InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m0/s1
4.3 InChlKey
QUIJNHUBAXPXFS-CDZUIXILSA-N
4.4 Canonical SMILES
CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
4.5 lsomeric SMILES
CN(C)CC[C@](C1=CC=CC2=CC=CC=C21)([C@@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
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
