3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.4117 -2.9510 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -2.8253 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 -0.7841 -1.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1003 -0.6618 -0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0263 0.4561 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 -3.7388 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -0.2211 0.4991 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 1.4432 -0.2744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 -2.0258 0.4002 N 1 0 0 0 0 0 0 0 0 0 0 0
-4.2477 -1.6768 -0.2056 N 1 0 0 0 0 0 0 0 0 0 0 0
1.2690 -1.8319 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7390 -1.0498 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 -2.3311 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7694 -1.2364 -0.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1858 1.1660 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -0.7657 0.2792 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.2755 1.9733 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 1.7928 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 0.1739 -0.1293 C 1 0 0 0 0 0 0 0 0 0 0 0
5.1928 -1.7386 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 3.1704 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 3.3560 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 3.9527 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 -0.3182 -0.3878 C 1 0 0 0 0 0 0 0 0 0 0 0
2.5601 3.7804 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 5.4267 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -2.5351 0.1747 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2164 -1.2247 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -1.7614 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -0.5106 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 -3.1667 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 -0.3736 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 1.2375 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4493 -2.5337 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 -2.1026 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 3.9614 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -3.5271 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 -3.5689 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3457 -0.0972 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 4.2584 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 4.5210 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 3.0322 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 5.9079 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 5.6465 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 5.8899 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1600 -2.0966 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9954 -1.0098 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 39 1 0 0 0 0
4 20 1 0 0 0 0
4 47 1 0 0 0 0
5 24 2 0 0 0 0
6 27 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 19 2 0 0 0 0
9 16 2 0 0 0 0
9 27 1 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 24 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
M ISO 6 9 15 10 15 16 13 19 13 24 13 27 13
4. 国际命名与标识
4.1 IUPAC Name
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
4.2 InChl
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1/i13+1,15+1,16+1,17+1,19+1,20+1
4.3 InChlKey
AUNGANRZJHBGPY-HAIGJTSVSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
4.5 lsomeric SMILES
CC1=CC2=C(C=C1C)N([13C]3=[15N][13C](=O)[15NH][13C](=O)[13C]3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
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
