3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.2198 0.1221 -1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 -0.5615 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7069 2.7890 -1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 2.9378 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 1.2637 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 -2.5096 -1.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3650 -1.3510 1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 -2.5411 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -0.9266 -0.8519 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 0.8820 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 1.2861 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 1.2011 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 2.7512 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 2.6665 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 3.0644 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 -0.5705 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 1.6719 -1.1566 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7616 2.0823 -0.2791 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7818 0.5356 -0.5154 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5686 0.8654 0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6496 -0.2157 0.7287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8089 -1.5502 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4981 -2.2059 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 -2.9446 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -3.2751 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3905 -1.4986 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 -3.9687 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 1.5331 -0.4681 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3678 1.1203 1.9569 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0586 0.6713 2.1194 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7452 0.9771 -1.6472 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5503 0.5781 -0.1335 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7783 2.9867 2.7952 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9818 3.3927 1.2773 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4554 3.3036 -0.9446 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1474 2.8426 -0.7781 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8924 2.5290 1.6405 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3186 4.1345 1.1953 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9236 1.3826 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 2.6663 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3129 0.8897 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1648 0.4846 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 0.0623 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6957 -1.3360 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0561 -4.3046 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 3.0587 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9325 2.4535 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0688 0.5138 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3656 -3.8823 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 -4.9891 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -3.8366 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 -2.1829 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 46 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 20 1 0 0 0 0
5 48 1 0 0 0 0
6 23 2 0 0 0 0
7 26 1 0 0 0 0
7 52 1 0 0 0 0
8 26 2 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 26 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 45 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
M ISO 8 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2
M ISO 3 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-methyl-2-oxo-6-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)pyridin-1-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C18H25NO8/c1-9-7-11(10-5-3-2-4-6-10)19(12(20)8-9)27-18-15(23)13(21)14(22)16(26-18)17(24)25/h7-8,10,13-16,18,21-23H,2-6H2,1H3,(H,24,25)/t13-,14-,15+,16-,18-/m0/s1/i2D2,3D2,4D2,5D2,6D2,10D
4.3 InChlKey
RRBPTSPRUYTJLL-MYZFTKPNSA-N
4.4 Canonical SMILES
CC1=CC(=O)N(C(=C1)C2CCCCC2)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])C2=CC(=CC(=O)N2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)([2H])[2H])([2H])[2H])[2H]
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
