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
-7.1837 0.2942 -1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 1.0801 2.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 -1.8712 -1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7667 -0.1066 -0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -1.3209 0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -0.4046 0.2828 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7568 -0.9581 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 1.0305 0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8506 -0.3706 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 -0.3095 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 0.5205 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 0.5793 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -3.0875 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -1.7751 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 1.5799 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 -2.9055 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0985 -1.9410 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4258 -1.9834 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9074 -0.6429 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3395 -0.7905 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1281 0.5210 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2259 1.3807 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 2.2848 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5497 0.3111 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 1.8864 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 2.7904 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8649 2.5912 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3273 1.6172 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 -0.3630 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -1.0378 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 -1.9893 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 1.7203 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 -1.4226 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 -0.1635 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0402 -0.0535 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3842 -1.3609 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -1.4833 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0240 0.2832 -3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 1.5828 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8993 1.6437 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1101 0.3849 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -3.4937 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3726 -3.8249 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 -1.0412 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 -1.3538 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -3.8782 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 -2.5312 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 -2.7013 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -2.3183 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 0.1304 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 -0.2889 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 -1.5328 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3057 -1.1885 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1653 0.9275 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6090 1.2583 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 1.0111 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 0.8263 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 2.4437 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0797 -0.4050 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5162 -0.1165 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 1.7273 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 3.3378 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 2.9824 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8404 2.3437 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3405 1.4437 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4060 2.0574 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 56 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 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 14 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
23 26 2 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 2 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide
4.2 InChl
InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)/t21-,23-/m0/s1
4.3 InChlKey
UYNCFCUHRNOSCN-GMAHTHKFSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O
4.5 lsomeric SMILES
CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](C2=CC=CC=C2)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
