3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-6.6170 0.7246 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7547 -1.9698 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 0.0418 -0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 0.2136 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2784 2.2508 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 2.2270 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 0.4288 -0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5902 -0.9942 0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5350 -0.0355 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8331 -0.4616 -0.9534 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4223 -0.1385 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8353 -1.0744 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 0.9109 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 -1.2464 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 0.1626 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 0.8849 -0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0550 1.3378 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -1.2021 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 -0.0800 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8297 0.1771 2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 0.8751 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4409 -0.4735 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 -0.5891 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4795 -1.3887 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 2.8228 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2141 -1.5033 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 -1.9009 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 1.5248 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 -1.9974 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 -0.5172 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0156 0.8386 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3325 -1.1933 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 0.5938 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9379 -1.0515 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3191 -0.0993 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5810 -1.4544 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -2.0886 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6871 1.0511 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 1.7261 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 1.6491 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 2.2041 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 -2.0642 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 -0.5198 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5804 0.5443 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -0.7968 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 -2.0112 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 -0.2901 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9807 -1.7046 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 3.9066 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5288 -1.9158 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6833 -2.6179 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 12 1 0 0 0 0
2 46 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 13 2 0 0 0 0
5 25 1 0 0 0 0
6 21 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)cyclopentan-1-ol
4.2 InChl
InChI=1S/C21H24N4O2/c26-11-14-9-15(10-19(14)27)25-8-7-17-20(22-12-23-21(17)25)24-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,26-27H,5-6,9-11H2,(H,22,23,24)/t14-,15+,18-,19-/m0/s1
4.3 InChlKey
XXPPXBPNHSWHBK-QXGSTGNESA-N
4.4 Canonical SMILES
C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)CO
4.5 lsomeric SMILES
C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)CO
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
