3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-4.1776 0.6930 -3.8692 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 1.7751 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 -3.4117 -0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 -1.9527 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -1.4145 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 0.1359 0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4915 -3.9281 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -3.9328 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 0.7333 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2603 0.7015 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -3.8915 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 -5.3475 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -3.1007 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 -3.9303 -2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 1.5220 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 0.4857 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 1.9428 2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 -0.0219 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 2.0631 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 1.0270 -2.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 2.4605 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 0.4958 2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 1.8156 -3.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 1.7371 3.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 1.3473 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1726 1.6849 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 2.9181 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 0.7661 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 3.2325 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 1.0806 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 2.3138 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -1.5130 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2040 -1.5585 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 -1.7673 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 -1.8341 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 0.4460 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 -3.3448 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -4.9839 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -2.8817 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 -4.5428 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 -4.3123 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 -6.0666 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -5.7062 2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 -5.3787 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 -2.4075 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -2.4692 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 -3.7654 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 -2.9276 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 -4.5325 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -4.3693 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2808 -0.1316 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 2.5173 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6214 -0.9840 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 2.6950 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 3.4272 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 -0.0656 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 2.2481 -4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 2.1406 3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 1.8371 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 0.2657 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5188 3.6433 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -0.1961 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 4.1930 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 0.3656 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0553 2.5588 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 51 1 0 0 0 0
17 21 1 0 0 0 0
17 52 1 0 0 0 0
18 22 2 0 0 0 0
18 53 1 0 0 0 0
19 23 2 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-(5-bromo-2-phenylmethoxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
4.2 InChl
InChI=1S/C28H34BrNO/c1-21(2)30(22(3)4)18-17-26(24-13-9-6-10-14-24)27-19-25(29)15-16-28(27)31-20-23-11-7-5-8-12-23/h5-16,19,21-22,26H,17-18,20H2,1-4H3/t26-/m1/s1
4.3 InChlKey
UCYJWCSOSZIQLQ-AREMUKBSSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)Br)OCC3=CC=CC=C3)C(C)C
4.5 lsomeric SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)Br)OCC3=CC=CC=C3)C(C)C
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
