3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.7351 0.0001 -0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 0.8999 1.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7253 -1.9824 1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 -2.7820 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 0.5806 1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -0.4193 -3.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 0.0142 0.4202 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2936 4.3073 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 2.0839 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4094 -0.6335 1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2542 -3.1031 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -1.7697 0.9833 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6115 -1.5647 -0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7672 -0.5594 1.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2782 -1.1453 -1.1590 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4662 -0.2425 0.8887 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4471 -0.7842 -2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 1.3233 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5761 0.4691 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 2.6093 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 0.9018 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 2.1907 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 3.0442 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 2.6002 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 0.4250 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 1.7687 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0207 -0.5005 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 -0.1328 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -1.7398 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2756 -1.0042 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 -2.6113 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1978 -2.2435 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 -2.6746 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3889 -0.8156 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 -0.7233 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 -1.9586 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 -1.1027 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8363 -1.6275 -3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1165 0.0747 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5922 -2.0981 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -3.4570 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 0.8718 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 -0.1889 -4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -0.5294 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 3.2666 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 3.5836 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 4.7391 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 0.8287 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0385 -2.0355 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9571 -3.5737 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 2.9843 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2818 0.2541 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0192 -3.9091 -0.4241 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 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 21 1 0 0 0 0
7 25 2 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 26 1 0 0 0 0
9 51 1 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 32 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
M CHG 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1
4.3 InChlKey
WCZDQPXNBJTKPI-UHFFFAOYSA-O
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
-
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
