3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
3.9972 -2.6595 -1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 -3.0535 2.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 -0.6307 -2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 1.3672 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -1.8339 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 0.4519 0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 2.5782 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 0.0342 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 -1.7530 0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0764 2.8733 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 -1.4476 -0.8725 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3838 3.5493 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 1.5197 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 -0.7475 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 0.0974 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -3.0493 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -0.9783 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 3.4684 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 -0.9036 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 3.1997 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 3.2819 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 -1.2028 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 -0.9391 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 -0.7598 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 -0.8727 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8719 -0.5145 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 -0.6273 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4539 -0.4481 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -0.9332 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -0.7353 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 4.6334 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 -2.7641 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 -3.9382 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 -3.1251 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7047 -2.0016 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 4.5190 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 0.0228 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1249 -1.6371 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 2.1426 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 3.7977 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7981 3.4053 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 2.2278 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 3.5457 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 3.8810 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 0.9152 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -1.7645 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -1.8462 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -2.4618 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 -3.8857 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7662 -0.2818 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0627 -0.8070 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 -1.0084 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4833 -0.3744 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1218 -0.5750 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5183 -0.2568 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 19 1 0 0 0 0
3 50 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 18 2 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 31 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
4.2 InChl
InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
4.3 InChlKey
KRIWIRSMQRQYJG-DLBZAZTESA-N
4.4 Canonical SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC(CO)C(CO)O
4.5 lsomeric SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)N[C@@H](CO)[C@@H](CO)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
