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
1.4008 0.7586 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 -0.3851 -0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 -2.6921 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -2.8233 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 -0.3640 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -0.1771 2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 3.1571 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 -2.8015 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 3.6783 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 -1.7016 0.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4089 -1.6602 -0.4688 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5525 -0.3564 -0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6793 -0.4288 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6981 0.7891 0.3459 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5674 0.2371 0.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2088 -0.8237 1.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3141 2.1503 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1253 -1.7915 0.4649 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5914 0.9369 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 -1.1084 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 0.1395 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 2.2400 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 3.0271 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -2.0045 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 -1.6845 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 -0.2142 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5852 -0.5137 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 0.7086 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 0.9686 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4296 -1.4012 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 2.3163 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3028 2.2595 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 -2.2851 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 -2.6840 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -2.8183 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 -0.4824 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -1.6593 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 0.5768 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 0.3016 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 2.7311 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 3.0495 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 -3.2753 0.5154 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,5S,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-VVAXPEBGSA-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
