3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
3.1065 0.8054 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 -0.5569 -1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 2.2312 -1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2078 2.5649 1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 -0.2954 -2.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -1.2465 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 1.2895 3.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 1.0315 -1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -4.3173 1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8893 1.1335 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8368 -0.4621 -1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 1.3354 -0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1272 2.1441 0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5500 0.6575 -1.4603 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1519 1.3043 1.3233 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5890 -0.0758 -0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5014 2.1248 2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 -1.2518 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 -0.8440 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 0.1598 -0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7237 0.6395 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 -1.5897 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 0.3535 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 -2.4178 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 0.4189 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 -2.7656 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -3.1757 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -0.1431 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 1.2189 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0216 0.0946 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7047 1.4568 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5498 0.8945 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -4.6788 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3482 1.9618 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4139 0.5998 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 3.0478 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 1.3915 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 0.4506 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -0.9208 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 2.9537 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 2.5200 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 2.8881 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6464 1.7699 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5936 -0.9573 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 0.6873 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 1.7181 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 0.1238 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -2.7210 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 1.8327 3.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1205 -3.3578 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2442 -0.7775 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 1.6632 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0441 2.0875 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 -5.6058 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 -3.9277 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -4.8967 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2977 -0.9820 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9434 2.9768 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1545 1.5059 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4354 2.0452 1.1829 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 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 20 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 49 1 0 0 0 0
8 23 2 0 0 0 0
9 27 1 0 0 0 0
9 33 1 0 0 0 0
10 32 1 0 0 0 0
10 34 1 0 0 0 0
11 30 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(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/C23H26O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3/t15-,18+,20+,21-,22+,23+/m0/s1
4.3 InChlKey
NKYUUWHIEOUGKB-MBTNQKKPSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)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 |
| 阿拉伯婆婆纳 |
Iran Speedwell |
Veronica persica |
| 山桃茎白皮 |
David Peach Bast |
Prunus davidiana |
| 桃茎白皮 |
Peach Bast Equivalent plant: Prunus davidiana |
Prunus persica |
| 桃枝 |
Peach Juvenile Branch Equivalent plant: Prunus dav |
Prunus persica |
7. 相关靶点
8. 相关疾病
