3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.8005 5.3664 -0.0945 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1985 -1.2691 1.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3802 -2.9233 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -0.5826 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -3.5604 -0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -1.2921 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 1.6016 -0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6027 0.0898 0.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 2.0607 -0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -2.3033 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 -2.5981 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 -1.4981 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 -1.3338 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -0.2429 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -1.5748 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 0.2850 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -0.5800 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4004 -0.1920 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 -1.0739 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 0.9145 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4273 0.7436 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -1.4474 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -2.5760 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 1.7712 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 1.4346 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 2.3970 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 -1.2438 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 3.1478 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 2.8114 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 3.6679 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -3.2883 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 -3.1034 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -1.2097 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 -2.1309 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 -1.6394 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 -0.6815 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 0.4941 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 0.2081 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -4.0714 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 -3.3943 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 -1.5622 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -0.8256 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9301 -0.8225 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8028 -0.5407 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2194 -2.8567 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3552 -3.1500 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 -2.4056 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 1.3785 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3463 0.7966 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5148 0.5234 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 3.4464 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1589 -1.9294 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 3.8033 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 3.2030 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4989 -3.8816 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 15 2 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
7 16 2 0 0 0 0
7 26 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 21 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
22 27 2 0 0 0 0
22 47 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
4.2 InChl
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
4.3 InChlKey
JDUBGYFRJFOXQC-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CN(CCC1(C(=O)NC(CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4
4.5 lsomeric SMILES
C1CN(CCC1(C(=O)N[C@@H](CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4
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
