3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-2.5050 0.8767 0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -0.8522 0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7109 -1.6882 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9044 0.9068 -1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -2.7344 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -1.6994 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 3.4862 -0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 -1.6183 -0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 2.7243 -1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -1.1172 -2.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 1.4063 0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 -0.9855 -0.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8515 0.5125 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3193 -1.4098 0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5927 1.3193 -0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1515 -0.4814 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1961 -0.5874 0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7909 2.8081 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 -0.0161 0.5247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3087 -0.2221 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -1.0095 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 1.4210 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -0.0981 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -1.7572 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1685 -1.2442 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 1.8171 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 0.2426 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -1.2614 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1834 0.7203 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 -1.4383 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 1.1994 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 -0.6045 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 0.2911 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 2.9887 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 3.2223 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 -0.2308 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7683 -1.4769 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 0.7391 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8083 -2.7310 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 1.5350 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 2.1389 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -0.2705 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -2.5222 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 4.4302 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -0.6627 3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 0.9525 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 0.7223 4.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 -1.7840 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 3.0065 -1.2783 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 37 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 18 1 0 0 0 0
7 44 1 0 0 0 0
8 25 1 0 0 0 0
8 48 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 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 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 36 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5E,6S)-4-(carboxymethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
4.2 InChl
InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2+/t7-,9+,11+,12-,13+,15-,16-/m0/s1
4.3 InChlKey
PNMNSRMFRJNZFD-IPEIANHJSA-N
4.4 Canonical SMILES
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)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)O)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
