3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
0.6667 0.7838 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -0.8185 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 -2.1066 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 0.4271 -1.4468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -2.8622 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 3.3686 0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 -0.8563 -2.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 -1.1852 1.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -1.2449 0.2735 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0188 0.2167 -0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2422 -1.5705 -0.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9812 1.1307 0.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2862 -0.5458 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2053 2.6004 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 0.0954 0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6117 0.8685 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 0.1182 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 -0.6199 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 2.2006 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -1.4512 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0299 0.4631 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 -1.6124 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 1.0112 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 -0.6539 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 2.7919 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1837 2.9431 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4734 -1.8766 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 -0.1912 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 -3.4950 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 0.8025 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3401 3.0404 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 0.7879 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -0.3869 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8991 2.7587 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 2.7668 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 -1.3206 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 18 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile
4.2 InChl
InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8+,9+,10-,11-/m1/s1
4.3 InChlKey
MQTLCYHUTVTHFO-VFZPANTDSA-N
4.4 Canonical SMILES
C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
4.5 lsomeric SMILES
-
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
