3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.4233 -0.7526 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 -1.1408 1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -4.1588 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0887 -1.9675 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 -3.8934 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 1.3324 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 -2.5791 1.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -2.7669 0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 2.5496 -0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2939 1.1518 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1901 3.0050 2.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 3.6320 -2.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9901 4.1741 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -3.5120 -0.4079 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0740 -2.4251 -1.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3485 -2.9047 0.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1773 -1.2579 -1.5480 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5442 -1.7231 0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9823 -0.0963 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 -0.5671 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 0.7159 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 -1.4057 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -0.7497 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 0.5913 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 1.6224 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 -1.4554 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 1.2370 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 2.2092 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 1.8924 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 0.5358 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1881 -0.8077 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 2.7491 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 3.0660 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 3.3359 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4828 0.3639 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 -4.2799 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 -2.8369 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 -2.5608 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -1.6004 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 -2.0809 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 0.3889 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 -0.4271 -2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 0.6707 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0161 -4.5567 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6418 -2.7327 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 -4.6308 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 1.9967 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 1.4440 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0936 -1.4056 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 -3.1119 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8073 2.8203 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 2.5126 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0005 3.3269 -2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2948 1.0122 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4123 -0.4637 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7537 0.0265 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 4.4828 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 22 2 0 0 0 0
8 26 1 0 0 0 0
8 50 1 0 0 0 0
9 27 1 0 0 0 0
9 51 1 0 0 0 0
10 30 1 0 0 0 0
10 35 1 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 34 1 0 0 0 0
13 57 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 31 2 0 0 0 0
27 30 2 0 0 0 0
28 33 1 0 0 0 0
28 47 1 0 0 0 0
29 32 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
31 49 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C22H22O13/c1-6-13(26)17(30)18(31)22(33-6)35-21-16(29)12-8(23)5-11(32-2)15(28)20(12)34-19(21)7-3-9(24)14(27)10(25)4-7/h3-6,13,17-18,22-28,30-31H,1-2H3/t6-,13+,17-,18-,22+/m1/s1
4.3 InChlKey
VILWYXXAYVMNPA-DURJYLIASA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3O)OC)O)C4=CC(=C(C(=C4)O)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
