3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.6514 -0.3175 -0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 1.6481 -0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 1.7006 0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2317 2.9148 0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 -1.1785 1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 -3.2388 -0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -2.5146 -1.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 -1.3620 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7672 -2.7899 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 0.9846 0.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5823 1.7612 0.1367 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8885 -0.3982 0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5562 -1.1127 0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3273 0.9073 -0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7205 -2.3392 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 1.4042 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 0.1466 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8568 2.4199 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 -0.0781 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6427 0.9210 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 2.1801 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0426 0.6176 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4047 -0.6010 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 -1.6756 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 0.9088 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 2.1172 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -0.3033 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 -1.4068 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 0.7108 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 1.1773 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 3.4350 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 -1.2708 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -0.6828 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 3.4021 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6443 -4.0517 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 2.9832 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 1.3932 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -0.8351 0.6520 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 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 15 2 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
4.3 InChlKey
PRYLPCLGPXGILY-DKBOKBLXSA-N
4.4 Canonical SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)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
