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
-5.0206 -0.0399 1.2978 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 -2.7348 2.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 2.5696 -0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0842 -2.1235 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 0.1733 -0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 -0.9887 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 0.1621 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 2.6691 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5297 -2.2458 -0.0574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4589 1.2825 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 -3.6844 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2616 3.0180 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 1.3657 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 -0.9168 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6241 0.1714 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0739 -1.8562 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 3.0383 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7789 3.3654 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 -4.1256 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 -1.0376 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 3.5521 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 -0.7268 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1626 -0.9207 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5433 0.0000 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4791 -0.4995 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7187 0.5329 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 -1.5834 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -3.7683 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 -4.3893 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 2.3465 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 4.0184 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 -2.9463 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 -1.9410 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -0.8315 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 2.0321 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 3.6752 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 4.4395 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 -4.1682 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 -5.1264 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -3.4437 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 1.0584 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 -1.7345 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 -1.5453 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 4.5730 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9639 2.9155 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 3.5589 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 -2.4658 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 -1.3435 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3327 -0.5620 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9205 -0.0505 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5612 1.5776 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6168 0.4943 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 47 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 13 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 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
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 49 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
(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propylpurin-2-yl]amino]butan-1-ol
4.2 InChl
InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
4.3 InChlKey
DPTXJOUVBMUSGY-CYBMUJFWSA-N
4.4 Canonical SMILES
CCCN1C=NC2=C(N=C(N=C21)NC(CC)CO)NCC3=CC=C(S3)C
4.5 lsomeric SMILES
CCCN1C=NC2=C(N=C(N=C21)N[C@H](CC)CO)NCC3=CC=C(S3)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
