3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
6.9048 -0.4771 -1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 -0.4792 -1.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7924 -1.0976 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1236 0.7631 -0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 -0.4503 -1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 0.1005 0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 2.7603 -0.7888 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 0.1601 1.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 2.8352 -0.4861 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9879 -0.0744 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5201 -0.1019 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5546 1.3549 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6720 -0.4834 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6095 -1.0469 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 -0.1751 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 0.7995 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 0.1949 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4661 -1.3336 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3439 -0.0903 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 0.1763 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 -2.0717 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 -0.0572 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6569 2.1319 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 0.3074 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 -0.4046 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 0.0758 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 0.3903 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 -0.3216 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2694 -2.6776 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9486 2.0467 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -0.1120 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5211 -2.6426 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6503 1.3659 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2214 1.7008 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2015 2.0808 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3521 0.1832 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3910 -1.5048 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7649 -0.4379 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2968 -2.0799 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2782 -0.7837 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7047 -1.0133 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -2.3037 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7537 0.4991 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 -1.5756 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4852 -2.8619 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 0.5573 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 -0.7151 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 0.7021 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -0.5809 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 0.4054 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5084 -3.1881 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8483 2.5790 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1168 0.4569 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 2.3976 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4488 3.8006 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7641 -3.1069 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3190 -2.1535 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 31 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 17 2 0 0 0 0
4 30 1 0 0 0 0
5 22 2 0 0 0 0
6 22 1 0 0 0 0
6 31 1 0 0 0 0
6 50 1 0 0 0 0
7 23 1 0 0 0 0
7 30 2 0 0 0 0
8 26 1 0 0 0 0
8 31 1 0 0 0 0
8 53 1 0 0 0 0
9 23 1 0 0 0 0
9 54 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 20 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 29 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
4.2 InChl
InChI=1S/C23H25N7O2/c1-5-10-30-12-16(19-20(24)25-13-26-21(19)30)14-6-8-15(9-7-14)27-22(31)28-18-11-17(32-29-18)23(2,3)4/h5-9,11-13H,1,10H2,2-4H3,(H2,24,25,26)(H2,27,28,29,31)
4.3 InChlKey
XIMGYPHSYIMHAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN(C4=NC=NC(=C34)N)CC=C
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
