3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
2.6925 -0.4529 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4217 1.0827 0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 1.2119 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 -2.4434 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 0.7477 -0.6244 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 1.4598 -0.6008 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 -1.6160 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -0.4477 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -2.1265 0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 -0.3548 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 0.1079 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 0.7940 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -0.8324 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 1.8123 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 -2.4334 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0736 1.0520 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0561 -0.1244 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 -1.1240 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 -1.2375 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6501 0.1268 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4848 0.5419 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6864 1.0561 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 1.4714 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1218 1.7284 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 -0.1635 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6623 1.5967 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 2.8157 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 0.5411 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 -3.4780 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0681 -1.9082 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -1.6029 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 -0.3895 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 0.3511 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1538 1.2567 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8597 1.9956 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9284 2.4523 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8867 1.2486 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 37 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 14 2 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
14 27 1 0 0 0 0
15 29 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetic acid
4.2 InChl
InChI=1S/C15H13N5O4/c21-11(22)6-20-9-18-12-13(16-8-17-14(12)20)19-15(23)24-7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,22)(H,16,17,19,23)
4.3 InChlKey
ZBOVBYTWJJUTEO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC2=C3C(=NC=N2)N(C=N3)CC(=O)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
