3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.4480 0.8185 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -0.0749 -0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -2.1376 -1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9210 -2.5249 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7846 -0.5409 0.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -1.7837 -0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 2.6378 2.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 -2.1967 1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 2.2058 -2.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 -1.5414 -0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6048 -1.2836 -0.9021 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6261 -0.2389 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7497 -0.3845 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6503 0.5792 1.0375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5393 0.1380 0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2197 -1.2058 0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2340 1.9359 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 -1.0070 1.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5247 1.1562 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2846 0.1387 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8726 1.1053 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 2.0657 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 2.1390 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -2.2603 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 -0.8437 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 0.3386 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -0.9195 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 0.0485 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 0.5648 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 -1.9243 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 2.5398 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 1.8318 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -0.8042 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7018 -2.2758 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 -2.9306 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 -1.0472 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2940 0.1833 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 1.8913 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9960 -2.6754 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 2.7748 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 2.7195 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 -2.3045 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 23 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
4.2 InChl
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9-,10-,11+,12-,13+,14+/m1/s1
4.3 InChlKey
WIIDBJNWXCWLKF-SSRKEPSLSA-N
4.4 Canonical SMILES
C1=CC(=CC#N)C(C(C1O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=C/C(=C/C#N)/[C@@H]([C@@H]([C@@H]1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
