3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
1.4134 2.5051 -1.4821 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 3.4072 -0.6460 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 0.0874 -0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 3.0137 2.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 -0.5567 1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 0.2546 -0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -2.5860 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 -3.5941 0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 -0.8796 -2.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 1.3819 -0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6124 1.2546 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 -0.1670 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 -0.8730 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5514 2.4279 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0808 1.9653 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 1.3455 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 1.5142 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -0.9940 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 -1.8629 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 1.7641 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 2.6126 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -1.8071 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 0.3371 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 -2.7843 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -3.4442 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 -4.3222 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1695 1.5934 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.9907 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1104 1.3617 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 -0.5927 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -0.2191 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2396 -1.2037 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 -1.7383 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 3.4129 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 2.1832 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 0.6353 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 1.1798 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 -0.8250 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 -1.5373 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 2.8510 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 1.4480 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 1.3268 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 3.4929 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 2.2223 3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 1.3552 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7824 -2.9142 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 3.6906 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -0.8483 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -0.7065 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -5.3725 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 -4.1909 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 -4.0809 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 21 1 0 0 0 0
4 47 1 0 0 0 0
5 23 2 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
7 25 1 0 0 0 0
8 24 1 0 0 0 0
8 25 2 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide
4.2 InChl
InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+
4.3 InChlKey
JTLXCMOFVBXEKD-FOWTUZBSSA-N
4.4 Canonical SMILES
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C
4.5 lsomeric SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCC2CCCO2)/C
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
