3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
3.0505 1.3240 0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -0.0191 -2.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 -0.5427 1.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 1.5928 0.5521 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 0.2261 0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 -1.9863 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4988 2.5587 0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4107 3.2031 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 2.3796 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7517 2.2402 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 1.7719 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2680 0.9172 -1.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3214 0.3671 -0.1271 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1107 1.4369 1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 0.4227 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 1.3049 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 0.2579 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 -0.7490 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 -0.3538 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2221 -3.2247 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0711 0.4035 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 -1.6883 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5797 -3.5298 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 -4.3656 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3136 -0.1736 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2286 -2.2654 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3922 -1.5081 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 3.2269 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 3.4949 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 4.1171 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 1.7571 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 3.3558 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 2.0623 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 2.6829 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 2.4713 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 0.8260 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 1.0891 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 0.0091 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 2.3120 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 0.5573 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 -0.4910 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 0.5130 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 1.1027 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 2.2540 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 1.0892 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -0.6608 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -0.8224 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -2.0322 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -3.1018 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0469 1.4490 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0927 -2.2994 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 -2.7216 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5037 -3.6394 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9976 -4.4558 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 -4.1448 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 -4.5263 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 -5.3005 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2196 0.4167 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2903 -3.3053 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3594 -1.9576 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 47 1 0 0 0 0
3 18 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 51 1 0 0 0 0
23 52 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 27 2 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,6S)-3-hydroxy-6-[2-(4-phenylpiperazin-1-yl)ethyl]-N-propan-2-yloxane-2-carboxamide
4.2 InChl
InChI=1S/C21H33N3O3/c1-16(2)22-21(26)20-19(25)9-8-18(27-20)10-11-23-12-14-24(15-13-23)17-6-4-3-5-7-17/h3-7,16,18-20,25H,8-15H2,1-2H3,(H,22,26)/t18-,19-,20-/m0/s1
4.3 InChlKey
VAFNVNSIPJPTCO-UFYCRDLUSA-N
4.4 Canonical SMILES
CC(C)NC(=O)[C@@H]1[C@H](CC[C@H](O1)CCN2CCN(CC2)C3=CC=CC=C3)O
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
