3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
0.5854 3.2924 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 -1.5429 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 -1.8745 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 -1.8670 -2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -0.2959 0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9275 0.3985 -0.6594 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 1.4968 0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4491 3.0757 -1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 2.8145 -2.3729 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -1.0456 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 0.8628 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 1.2690 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -2.1237 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 -0.6095 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 -1.8506 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 2.3840 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 -2.8521 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 -3.3983 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 2.5886 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 3.7076 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 2.7933 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 -4.1268 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 -4.4000 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -2.5601 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 3.2197 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9697 4.1111 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 -2.0643 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5935 -1.4028 -2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 -1.4983 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -0.3624 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 0.4777 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 -0.8577 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4042 -3.6250 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 3.7663 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 4.7282 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 2.7715 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 1.7794 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 -4.9153 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 -5.3923 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 -1.8009 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3239 -3.4657 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 3.1992 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 2.1943 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 3.6429 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1685 2.1259 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 5.1394 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 3.7441 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 4.1250 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6802 -1.2949 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -0.4262 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -2.1260 -3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 14 2 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 16 1 0 0 0 0
8 19 2 0 0 0 0
9 16 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
4.2 InChl
InChI=1S/C19H23N5O4/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23)
4.3 InChlKey
MXILFZWMVNDOIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC(=C3)CC(=O)OC)N
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
