3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
2.3035 1.7643 -2.5058 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 -2.5419 -2.4913 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -3.7627 -1.2886 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 5.2430 0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6255 4.5635 -1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -0.2001 2.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4863 -2.2565 1.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 0.2948 0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 0.6833 -0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 -2.1329 0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 -3.0123 -0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -1.5932 -0.9652 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 1.6061 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 1.2500 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2036 0.5638 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 -0.1991 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 2.9489 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 -0.7856 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 2.2367 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0442 -0.9309 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0921 3.9356 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9557 3.5796 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 1.2321 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -0.6682 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 -0.2410 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5366 -1.8315 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 -1.7668 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -0.7420 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -2.3327 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -1.7879 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 -3.1164 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6474 -0.3639 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 0.9344 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 -0.2625 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 -0.8404 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 3.2296 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 2.2975 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 0.5553 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 -4.1278 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 5.2977 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 4.1471 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6493 -0.6648 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8548 -2.4071 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6246 0.5125 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 -2.9773 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 26 1 0 0 0 0
3 29 1 0 0 0 0
4 21 1 0 0 0 0
4 40 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 28 1 0 0 0 0
6 44 1 0 0 0 0
7 30 1 0 0 0 0
7 45 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 23 2 0 0 0 0
9 24 1 0 0 0 0
10 20 2 0 0 0 0
10 31 1 0 0 0 0
11 27 1 0 0 0 0
11 31 2 0 0 0 0
12 27 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
23 37 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 38 1 0 0 0 0
26 29 2 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
31 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[6-[(6-aminopurin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl]methyl]-3,4-dibromobenzene-1,2-diol
4.2 InChl
InChI=1S/C19H14Br3N5O4/c20-12-7(2-10(28)17(31)14(12)22)1-9-8(3-11(29)16(30)13(9)21)4-27-6-26-15-18(23)24-5-25-19(15)27/h2-3,5-6,28-31H,1,4H2,(H2,23,24,25)
4.3 InChlKey
LNDRNSGCCHZQMR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C(=C(C(=C1O)O)Br)Br)CC2=C(C(=C(C=C2CN3C=NC4=C(N=CN=C43)N)O)O)Br
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
