3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 0 0 0 0 0 0999 V2000
-5.5394 0.3109 -0.0410 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 0.5220 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 -1.4224 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 1.2463 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8645 3.5830 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 3.9690 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8516 2.1998 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9176 -1.4155 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 -1.6553 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 -1.5794 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -2.4786 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4544 0.5365 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2164 1.5683 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 1.7609 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 1.6794 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1885 1.4217 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 0.0568 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 2.2798 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 0.3324 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 1.7402 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 -0.6924 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -1.1422 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5196 2.6432 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 -1.2662 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 -1.1124 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 4.3514 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 -2.0575 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 -2.2595 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -2.1058 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -2.6793 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -2.1501 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3417 -3.7418 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -2.4432 -2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3903 -2.6663 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 -1.5571 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 -0.9537 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6635 -2.5864 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0104 -1.4469 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8270 -0.8733 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6394 -3.4897 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3705 -2.4064 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9696 -2.3915 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 1.5520 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5290 0.3777 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0846 -0.1641 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2931 1.4412 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 2.5857 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7240 1.4697 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 2.5802 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 1.9672 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 0.8743 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 2.6094 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 2.2764 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 0.5468 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -0.9492 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 -0.6745 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 5.4202 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 -2.9527 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1290 -1.9013 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -2.6998 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -2.4255 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 1.2192 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5849 2.8873 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 -1.5746 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -3.0998 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0672 -3.6031 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9027 -3.7196 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 -4.7276 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 -3.0189 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6382 -1.5130 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 -3.0082 -3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 22 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 26 2 0 0 0 0
7 23 1 0 0 0 0
7 62 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 27 2 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
25 29 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-(1-ethoxyethenyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C26H38N4O2Si/c1-9-31-19(3)23-21(20-13-11-18(2)12-14-20)22-24(27)28-17-29-25(22)30(23)15-10-16-32-33(7,8)26(4,5)6/h11-14,17H,3,9-10,15-16H2,1-2,4-8H3,(H2,27,28,29)
4.3 InChlKey
UYXQFMNKCKHQNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=C)C1=C(C2=C(N=CN=C2N1CCCO[Si](C)(C)C(C)(C)C)N)C3=CC=C(C=C3)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
