3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
5.0070 0.0791 1.4119 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 -4.1659 2.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -2.4450 0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.7687 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -1.0224 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -0.1415 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 2.5327 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 2.2041 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 -2.7534 0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6806 -2.6346 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 -4.1414 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 -2.8971 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 -3.5358 -2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 0.0129 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 0.2664 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 -1.1577 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 1.3760 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 1.1373 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 2.1334 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 0.2181 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8829 0.2998 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 2.2573 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 1.2585 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6254 3.3099 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 1.3122 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 3.3637 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 2.3647 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -2.0441 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -1.6011 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 -3.2027 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -4.3873 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 -4.9220 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 -1.0479 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -2.6317 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4261 -3.9502 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -2.2918 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -3.3379 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -3.3560 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 -4.5969 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 2.7856 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2288 1.2510 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7521 -0.4380 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2778 -0.0095 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 0.1303 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7597 -0.3549 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2368 1.3363 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -5.0579 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 3.1064 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 0.4486 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 4.0940 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5313 4.1831 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 2.4194 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 47 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 15 2 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 34 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
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
4.2 InChl
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
4.3 InChlKey
PMXCMJLOPOFPBT-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl
4.5 lsomeric SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=CC=C3)Cl
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
