3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.6742 1.7285 0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 0.2188 -1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2704 1.4475 -1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2344 -0.6576 -1.9529 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1725 2.5506 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 -1.3780 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 3.0200 2.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 2.2507 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 3.1433 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7974 0.1211 0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -5.5207 0.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 1.0817 -0.6569 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0160 0.6241 -1.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0275 2.2999 0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8483 0.5083 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8122 2.0637 1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4630 0.1026 -0.2945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1317 -1.2586 -0.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4578 3.3080 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 1.1878 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -2.4002 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 0.9064 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2115 -0.3550 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 1.8985 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -3.3729 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 -2.4718 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 -0.6127 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 1.6286 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 0.3772 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 -4.4222 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 -3.5211 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 -4.4963 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7271 0.2618 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7678 1.3107 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8724 3.1773 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0245 -0.3148 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 1.2428 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 0.2706 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -1.3838 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 4.1507 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 3.6092 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0614 1.7473 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -1.2851 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 3.4472 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 2.7473 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2666 -3.3282 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 -1.7279 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -1.5898 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 2.3965 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -5.1754 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -3.5745 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 3.2185 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8603 -0.7912 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 -6.1008 0.1836 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 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 20 2 0 0 0 0
9 24 1 0 0 0 0
9 52 1 0 0 0 0
10 29 1 0 0 0 0
10 53 1 0 0 0 0
11 32 1 0 0 0 0
11 54 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 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15-,17+,18-,19-,20+,21+/m1/s1
4.3 InChlKey
VWBWQPAZMNABMR-UTZHSPHRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
