3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.9788 -0.8459 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -0.6003 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9002 1.7265 0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1763 2.9241 0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 1.4694 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8494 -2.8581 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 0.4211 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 0.5089 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 1.7971 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 -0.3560 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6668 0.0398 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 0.3718 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 -1.2180 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 0.9300 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 -1.5862 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9272 0.5620 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3463 -0.6962 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 2.6612 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3562 -0.8606 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 -0.7224 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 -1.0131 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4939 -0.7371 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3595 -1.0280 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1230 -0.8899 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 -1.4292 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 2.5216 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -1.9201 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 1.9124 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 1.2535 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3932 -0.9715 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 3.5205 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 -0.6048 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 -1.1221 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8208 -3.1255 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1826 -3.5045 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8492 -1.1470 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2075 -0.9018 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 -0.5047 -2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 22 1 0 0 0 0
2 38 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 18 2 0 0 0 0
5 12 2 0 0 0 0
5 18 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol
4.2 InChl
InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
4.3 InChlKey
VPVLEBIVXZSOMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O
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
