3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
-4.8341 1.0966 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 2.7542 1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 1.0302 0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 0.1486 0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4600 1.1717 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 0.1275 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 1.1745 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 -1.2602 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 0.5887 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 0.0219 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 -2.2201 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 0.6494 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 2.5311 -1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 0.0856 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 -3.6619 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 -4.6050 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5459 -4.1889 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 -0.0682 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 2.3815 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -0.5499 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 3.3968 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 4.8299 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -1.5733 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 0.0262 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -2.0208 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 -0.4214 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -1.4448 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 1.0567 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 2.1713 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 -0.6293 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 1.0886 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 -1.2665 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 -1.6291 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5158 -0.0236 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 1.5834 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 -0.9411 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3486 0.0981 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 -2.2634 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -1.9292 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 1.3271 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 -0.3174 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 2.5917 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 3.3561 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 2.7011 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2632 0.2254 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 0.1133 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -0.9221 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 -3.6585 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 -4.6711 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 -5.6140 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 -4.2513 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 -4.0577 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 -5.2586 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -3.6955 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 0.2943 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -0.8862 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 3.3078 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 3.2107 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 4.9793 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 5.5259 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 5.0874 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 -2.0402 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 0.8209 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 -2.8194 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 0.0261 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9724 -1.7938 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 19 2 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 19 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 9 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
24 26 2 0 0 0 0
24 63 1 0 0 0 0
25 27 2 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]propanamide
4.2 InChl
InChI=1S/C24H39NO2/c1-6-22(26)25(18-21-10-8-7-9-11-21)16-14-24(13-12-20(2)3)15-17-27-23(4,5)19-24/h7-11,20H,6,12-19H2,1-5H3/t24-/m0/s1
4.3 InChlKey
YAUWJCHOOUMONV-DEOSSOPVSA-N
4.4 Canonical SMILES
CCC(=O)N(CC[C@]1(CCOC(C1)(C)C)CCC(C)C)CC2=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
