3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.3513 -0.3564 0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 1.7408 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9956 1.3195 -0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 2.9200 -0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 -1.4388 -1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 -3.4380 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 -2.7329 1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 0.6016 -1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 0.0594 -2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -1.3570 -1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7156 -0.5214 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 0.8076 -0.7255 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6389 1.6464 -0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6486 -0.6534 -0.2771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2200 -1.1819 -0.3091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2685 0.9704 -0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1247 -2.5085 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 1.2910 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 1.1718 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 0.9514 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 0.7111 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 0.3677 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7863 0.4904 2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -0.1068 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -0.2087 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 0.1508 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 -0.6963 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 0.8859 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 1.8342 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 -0.7541 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -1.2914 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 0.9464 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1200 1.2835 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 2.7749 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -1.3652 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2852 1.4466 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1262 1.0428 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8127 -4.3168 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 0.2310 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 -0.3728 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2944 -1.7006 -1.0445 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 18 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 26 2 0 0 0 0
10 27 1 0 0 0 0
10 41 1 0 0 0 0
11 27 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 16 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-oxochromene-3-carboxylic acid
4.2 InChl
InChI=1S/C16H14O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H,(H,20,21)(H,22,23)/t9-,10-,11+,12-,16+/m0/s1
4.3 InChlKey
FYKJWPNWCJGLBP-DKQGBHPVSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)OC(=O)C(=C2)C(=O)O
4.5 lsomeric SMILES
C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC(=O)C(=C2)C(=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
