3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
2.7189 0.5356 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 -0.2206 -2.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5717 3.0848 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -3.5034 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 1.3949 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 -1.2385 1.3472 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8800 1.3936 -1.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 3.4186 1.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 1.8001 -0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6051 -0.5502 -0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0432 -0.2331 -0.9074 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4818 2.2116 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 1.1315 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 2.8171 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -0.9567 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 2.7046 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 1.7217 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 0.5158 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8740 2.6155 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3373 1.9099 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 2.1856 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3570 0.1833 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7754 2.2707 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 -2.5078 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 -2.5229 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 -2.9574 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 -2.0106 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 -4.3071 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -2.4133 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 -4.7100 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 -3.7631 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 1.7321 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2427 -1.3853 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7251 -1.0196 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 3.1613 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 2.3624 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4674 1.4035 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6731 1.0946 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 2.6813 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 3.8376 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -0.1667 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 -1.8427 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0307 -0.0657 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 0.8190 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9915 2.4465 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 0.9838 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 -0.4241 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 3.2199 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 3.2383 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 -0.4636 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 1.2424 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 -0.4168 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 -0.4262 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 3.1949 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 1.7968 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4230 1.1373 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 -1.5427 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -3.2031 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -0.9594 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 -5.0546 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 -1.6764 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -5.7610 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 -4.0767 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 43 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 24 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
6 50 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 56 1 0 0 0 0
8 16 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 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 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 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 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-2-phenylacetamide
4.2 InChl
InChI=1S/C23H32N4O4/c28-21-7-6-19(13-18-14-20(31-26-18)16-27-10-8-24-9-11-27)30-22(21)15-25-23(29)12-17-4-2-1-3-5-17/h1-5,14,19,21-22,24,28H,6-13,15-16H2,(H,25,29)/t19-,21-,22+/m0/s1
4.3 InChlKey
GMINONGQGIZETJ-ILWGZMRPSA-N
4.4 Canonical SMILES
C1C[C@@H]([C@H](O[C@@H]1CC2=NOC(=C2)CN3CCNCC3)CNC(=O)CC4=CC=CC=C4)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
