3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
3.6365 -1.0647 0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 0.5069 1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5923 1.7245 -0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 -0.7480 -1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 2.5834 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 -3.5897 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0582 -0.6665 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 2.4699 0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 -2.0188 1.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 3.1134 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4177 0.9861 -0.6572 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7853 -0.4973 -0.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3257 1.2616 0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5295 -1.3657 -0.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1633 0.2795 0.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8623 -2.8522 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9421 0.2375 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 1.2349 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -1.0388 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 0.9463 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 -0.3276 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -1.3231 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 1.9763 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 0.3044 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5527 1.5624 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3040 -0.1681 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0930 0.3818 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8312 -1.1673 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4008 -0.0646 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1389 -1.6138 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9237 -1.0625 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 1.3403 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3553 -0.7527 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 1.2187 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 -1.1875 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 0.4549 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5220 -3.1649 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3350 -3.1054 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2691 1.5186 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 -0.5303 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 2.7233 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 -3.2989 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -2.3179 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 2.3230 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 3.0725 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -1.6469 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 1.1448 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 -1.6086 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0108 0.3608 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 -2.3895 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9417 -1.4107 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 13 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 18 1 0 0 0 0
8 45 1 0 0 0 0
9 19 1 0 0 0 0
9 46 1 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 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 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 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 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14-,16-,18+,19-,21+/m1/s1
4.3 InChlKey
WTYYPLMAODUDGW-QOUKUZOOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 河豚 |
Globefish |
Fugu ocellatus |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
| 木蝴蝶 |
Indian Trumpetflower Seed |
Semen Oroxyli |
7. 相关靶点
8. 相关疾病
