3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-2.8087 -0.8370 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 0.6014 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9338 1.7255 -0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2218 -0.3670 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1586 2.7131 -0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 1.8123 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 -3.0660 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 1.4705 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -2.2860 -3.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -2.3616 2.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 1.6505 2.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8596 -1.6180 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 1.1890 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1476 -0.2815 0.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5503 1.3406 -0.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9182 -0.9864 0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4156 0.5241 -0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0642 0.5075 -0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1599 -2.4809 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 -0.1953 -0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0466 -0.1585 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 1.0786 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 -1.4185 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 -0.6670 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 1.9588 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 1.4333 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -1.2968 -3.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -1.7898 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 1.8053 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8010 1.7686 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 -0.7779 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 1.0478 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -0.5634 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 0.9521 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 -0.1348 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 -2.9644 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 -2.6711 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1879 -0.2248 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9876 1.2414 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 0.0587 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0128 2.9932 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -1.2284 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -2.2993 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -0.6001 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7179 2.9107 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 -4.0167 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 -1.8029 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -0.5467 -3.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 -2.6592 -4.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 -2.6170 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5423 1.0648 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 1.7947 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 2.8082 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 15 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 49 1 0 0 0 0
10 28 1 0 0 0 0
10 50 1 0 0 0 0
11 26 2 0 0 0 0
12 28 2 0 0 0 0
13 14 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 17 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 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
25 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3E,4S)-3-(2-hydroxyethylidene)-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/C17H24O12/c1-26-15(25)9-6-27-16(7(2-3-18)8(9)4-11(20)21)29-17-14(24)13(23)12(22)10(5-19)28-17/h2,6,8,10,12-14,16-19,22-24H,3-5H2,1H3,(H,20,21)/b7-2+/t8-,10+,12+,13-,14+,16-,17-/m0/s1
4.3 InChlKey
GXXBBPZLNJMTDC-KPZJISDNSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(=CCO)C1CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)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
