3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-1.2602 0.7297 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 -0.4822 0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -2.0469 1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7897 -0.1442 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -0.1747 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 2.8086 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 -2.3984 0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5295 -2.8986 -2.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 3.6192 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 -2.8022 1.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 2.6876 1.6276 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6300 -1.4330 0.9550 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0580 -1.4561 0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7102 -0.5790 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5528 -0.0391 0.0935 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5246 0.7225 -0.7486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6089 -0.3081 -0.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6893 0.5807 0.3913 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9253 2.1775 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 -1.6909 -0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1827 1.9197 0.9541 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1136 -1.5868 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6627 2.7948 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 -1.0249 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 -2.0746 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 -1.0427 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 0.4951 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 0.2515 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 0.2435 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 0.7830 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 2.7122 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 2.2528 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2400 -2.3087 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 -3.2167 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -3.3767 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 1.7532 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 -2.1723 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 -0.5007 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0111 -1.0519 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 -1.0910 -2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 -0.8775 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 -3.2612 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 3.7337 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 2.8277 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 2.1420 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 2.7219 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 -2.8013 -2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 23 2 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 21 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
4.2 InChl
InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1
4.3 InChlKey
VUALREFPJJODHZ-JTCHKQLLSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)N)O)N)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)N)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
