3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-2.5508 0.7553 -0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 -0.6276 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 -1.7574 0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 0.2251 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 -2.7458 0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -1.8912 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 2.8943 -1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0967 -0.9152 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 3.1240 0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3217 -2.2836 -1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 3.2111 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5876 -1.2647 0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8973 0.1884 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2735 -1.3751 0.8626 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6827 0.8584 -0.9176 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1545 -0.5958 0.1718 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1998 -0.5650 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9281 2.3410 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 0.1497 0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3270 0.1436 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 -1.1602 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 1.3262 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -2.0532 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 0.7121 2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -1.5340 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 2.6397 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 1.3830 2.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4509 -1.1830 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 -1.8915 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1953 0.7388 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4040 -1.0255 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 0.3814 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9206 -1.0770 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 0.0313 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 2.8851 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 2.4983 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 0.2307 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6914 -1.2264 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7423 -0.2257 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -3.0761 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 1.2530 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 1.3499 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 -3.0303 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 0.6931 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 2.7436 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0416 2.3985 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 1.4788 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 0.8478 3.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 3.9815 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1082 -0.6310 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6661 -2.2517 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6325 -0.8406 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
7 18 1 0 0 0 0
7 45 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 26 1 0 0 0 0
9 49 1 0 0 0 0
10 25 2 0 0 0 0
11 26 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid
4.2 InChl
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1
4.3 InChlKey
XSCVKBFEPYGZSL-JYVCFIOWSA-N
4.4 Canonical SMILES
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)O
4.5 lsomeric SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=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
