3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
2.5507 -0.7416 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1826 -0.2693 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1614 2.3966 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 2.7799 -0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7680 0.7051 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -3.3788 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 -1.3359 -1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8506 0.5981 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 0.0305 0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4559 1.3898 -0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9203 -1.0703 -0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9525 1.6471 0.0574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1477 0.4478 -0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1933 -2.4160 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 -0.2763 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 0.1677 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 -0.6337 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -0.3097 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 1.0116 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8423 -1.3329 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6040 1.3180 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1721 -1.0267 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5529 0.2988 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7498 0.0772 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 1.4685 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -1.1908 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 1.8927 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 0.3258 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 -2.3757 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 -2.7497 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2589 -0.3200 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1105 2.1974 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 2.5822 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -3.0695 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 1.1324 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3438 -1.6040 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 1.8383 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 -2.3706 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 2.3550 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9068 -1.8249 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9345 1.5604 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 15 2 0 0 0 0
8 23 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1
4.3 InChlKey
DSNCQKUYZOSARM-QVLXMGEUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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 |
| 桃仁 |
Peach Seed |
Semen Persicae |
7. 相关靶点
8. 相关疾病
