3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
2.5986 0.4503 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 -2.1870 -1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 -1.7708 0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 2.9163 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -0.1851 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -2.3497 0.4678 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 0.2935 -0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 1.6502 -0.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 -2.0293 0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 3.3537 -0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -0.5968 0.3748 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5501 -0.8744 -0.9449 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9997 -0.6386 -0.5692 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8988 0.5426 0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6401 -1.0203 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 1.8890 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 1.1256 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -0.2089 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 1.1144 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 -0.6910 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 2.0631 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 -2.7576 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -0.0892 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 -1.4671 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 -0.1654 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 -0.4644 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 0.4846 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 2.0318 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9619 1.9989 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 1.9330 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 -2.8077 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 -2.5011 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 2.8056 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -3.8233 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 0.7810 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6820 -0.5512 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 -0.7989 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 3.6219 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 4.1009 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 20 2 0 0 0 0
9 22 1 0 0 0 0
10 21 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1
4.3 InChlKey
HOGVTUZUJGHKPL-HTVVRFAVSA-N
4.4 Canonical SMILES
CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)CO)O)O)C(=N1)N
4.5 lsomeric SMILES
CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N
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
