3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
2.8676 -0.3751 2.3187 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0219 1.9772 2.6072 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 0.4878 -0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -2.4606 1.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 -0.4700 2.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 1.2210 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 2.9058 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 2.9275 -1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 -1.2841 -0.5442 N 0 3 0 0 0 0 0 0 0 0 0 0
0.5437 -0.3540 -0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 -2.9830 -1.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 -3.4731 -1.0303 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 -2.4010 -0.9842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -1.0669 1.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6507 -0.5364 1.3140 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8242 0.8682 0.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8161 -0.8709 -0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3172 0.9326 -0.7026 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2441 2.3466 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -2.5390 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -0.7486 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -2.0423 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 0.2974 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 0.5689 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 1.0573 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 1.5905 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 2.0787 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 2.3454 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -0.5642 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -1.2273 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 -1.4634 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 1.5864 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 0.3669 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -2.5653 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -0.1198 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2812 2.1571 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4516 3.8364 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -3.2893 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -4.4226 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7682 0.8661 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 -1.9117 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 -3.3654 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 2.6666 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4091 3.1453 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 19 2 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 20 2 0 0 0 0
11 22 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
M CHG 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(18)20-15(19)22(21-7)13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H4,18,19,20,26,27)/p+1/t8-,9-,10+,11-,13+/m0/s1
4.3 InChlKey
IEVMENHZPOWVGO-XPORZQOISA-O
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C([N+](=N2)C3C(C(C(C(O3)C(=O)O)O)O)O)N)N
4.5 lsomeric SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C([N+](=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N)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
