3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-0.3916 0.1947 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8675 0.3955 -1.7714 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 2.0016 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8259 -0.2864 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7148 1.1452 -0.0969 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8613 0.2612 -0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 0.0535 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 -1.2159 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 -0.0675 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 1.3545 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -0.9463 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -0.7331 -0.9197 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3944 -0.5102 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 -1.8646 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 1.0858 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 1.5607 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 -1.6252 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 -1.3216 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 2.2361 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 -3.0104 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 0.9765 -3.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 2.7363 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -2.7711 2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -1.4309 -3.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 3.4116 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 -3.4637 2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 -0.2818 -3.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 3.6617 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -1.3840 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 1.0080 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9738 -1.2732 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5036 0.1030 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -1.9161 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -1.0220 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -1.5996 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 0.3761 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 -1.3589 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -1.5051 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 2.0788 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 0.8559 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 -1.0762 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3341 -2.2571 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 2.0870 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 -3.5391 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3334 1.8706 -3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0396 2.9317 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -3.1148 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -2.4107 -3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 4.1319 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 0.1960 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6022 -4.3512 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.3671 -4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 4.5770 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1899 -2.3540 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 -2.1229 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2666 1.1820 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4993 -0.5278 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 30 2 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
5 32 2 0 0 0 0
6 32 1 0 0 0 0
6 56 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 15 2 0 0 0 0
9 18 1 0 0 0 0
10 16 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 33 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
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
17 23 2 0 0 0 0
17 41 1 0 0 0 0
18 24 2 0 0 0 0
18 42 1 0 0 0 0
19 25 2 0 0 0 0
19 43 1 0 0 0 0
20 26 2 0 0 0 0
20 44 1 0 0 0 0
21 27 2 0 0 0 0
21 45 1 0 0 0 0
22 28 2 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-1-[(2S)-2-hydroxy-3-trityloxypropyl]pyrimidin-2-one
4.2 InChl
InChI=1S/C26H25N3O3/c27-24-16-17-29(25(31)28-24)18-23(30)19-32-26(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23,30H,18-19H2,(H2,27,28,31)/t23-/m0/s1
4.3 InChlKey
SCFIEAYTLMXFPD-QHCPKHFHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC(CN4C=CC(=NC4=O)N)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@H](CN4C=CC(=NC4=O)N)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
