3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
2.8862 2.4420 0.8693 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3312 0.9259 0.5566 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 0.2087 2.6489 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 -0.5773 0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 -2.0096 -2.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 0.0864 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -0.3132 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -1.1320 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 1.6078 -1.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 -1.4911 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 1.4988 -1.3046 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 0.2531 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 0.0771 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 0.5494 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -0.0661 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -0.1728 -0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3729 -0.7257 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -0.8918 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 0.4579 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8227 -1.2539 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5754 0.7834 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 2.0108 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 -2.2677 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 0.0718 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6348 1.2826 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 1.0912 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 -0.2122 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 0.2397 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2630 -0.5269 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 -1.7629 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -1.9301 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -0.8151 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -1.9999 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 -1.8700 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 2.8606 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 -3.2159 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 23 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 20 2 0 0 0 0
9 14 2 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 34 1 0 0 0 0
11 19 1 0 0 0 0
11 22 2 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
20 33 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]formamide
4.2 InChl
InChI=1S/C12H13Cl3N6O2/c13-12(14,15)11(19-7-22)21-6-18-8-9(16-5-17-10(8)21)20-1-3-23-4-2-20/h5-7,11H,1-4H2,(H,19,22)/t11-/m0/s1
4.3 InChlKey
LVUIFVWYJDJTSK-NSHDSACASA-N
4.4 Canonical SMILES
C1COCCN1C2=NC=NC3=C2N=CN3[C@@H](C(Cl)(Cl)Cl)NC=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
