3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
4.1017 2.3467 0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -1.0922 1.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 0.5359 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 0.7474 0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0969 0.1247 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -0.0796 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3334 1.0045 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 2.1874 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 2.9787 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 0.6210 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -1.5014 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 0.9926 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5138 0.4795 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 -0.0686 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -2.4845 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2001 -1.8201 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 1.7461 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -0.0739 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4402 -3.7863 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -3.1219 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 -4.1050 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 1.4416 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 0.4384 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 2.6985 -3.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 -0.2095 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 0.7734 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2883 -0.8590 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 -0.0103 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 -0.1438 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 2.7211 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 2.1873 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 3.9726 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 3.1323 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 1.6010 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 0.7829 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 1.3327 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0356 -0.0122 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5891 1.6700 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 1.1013 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 0.5227 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 -0.5543 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7190 -2.2564 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -1.0811 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 2.4060 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2048 2.2981 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 -1.1601 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2073 0.1038 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 -4.5524 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -3.3694 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 -5.1184 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 0.8667 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 0.8066 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 0.2532 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1026 1.5253 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3741 3.2750 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 3.3385 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 2.4344 -4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1612 -1.2938 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0642 -0.0096 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5983 0.1867 3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 14 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenyl-N,N-dipropylpropanamide
4.2 InChl
InChI=1S/C22H35NO2/c1-5-13-23(14-6-2)21(24)16-20(18-10-8-7-9-11-18)19-12-15-25-22(3,4)17-19/h7-11,19-20H,5-6,12-17H2,1-4H3/t19-,20-/m0/s1
4.3 InChlKey
XQPCADCBGDOLFB-PMACEKPBSA-N
4.4 Canonical SMILES
CCCN(CCC)C(=O)C[C@H]([C@H]1CCOC(C1)(C)C)C2=CC=CC=C2
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
