3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-0.8594 0.0963 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 0.7823 -0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 -0.8101 -1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 3.4380 -1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 3.9598 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -0.7612 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 1.7761 1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 0.5654 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 -0.4912 2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1287 -2.3157 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 -2.0736 0.6375 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.1207 -2.4091 -0.5449 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3863 -2.3646 -0.4136 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4722 1.0705 -1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5364 2.4718 -0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9289 2.7539 0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4047 1.6109 0.9734 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2113 0.2546 0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9382 0.7213 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 0.4666 -0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0541 0.5447 0.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8440 -0.6408 1.3769 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8168 -1.9736 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9079 -1.9062 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 -2.0738 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 -2.6924 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 1.0005 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 2.5888 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 2.9362 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8763 1.6445 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 0.1692 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 1.4043 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -0.2959 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 1.2076 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 1.4857 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 -0.6656 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -2.7732 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 -1.8274 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 -2.8147 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 3.4002 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 4.6619 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 1.0286 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9750 0.6503 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 0.3461 2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0772 -3.1846 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 -2.2550 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 -2.7842 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8674 -3.7078 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2032 -2.6336 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 -1.9707 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
10 23 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
M CHG 2 11 -1 13 1
4. 国际命名与标识
4.1 IUPAC Name
(E)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium
4.2 InChl
InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14+/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1
4.3 InChlKey
DQCANINXHQSIAW-RATZGUEGSA-N
4.4 Canonical SMILES
C[N+](=NCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)[O-]
4.5 lsomeric SMILES
C/[N+](=N\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)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
