3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.7392 1.2998 -0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 -0.2650 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -1.5434 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 0.9663 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 -2.3482 -0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 3.8515 0.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 2.8561 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -4.1031 1.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -1.9114 1.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 -0.7681 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9998 0.7065 0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3585 -1.0444 -0.6930 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7927 1.6074 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2517 -0.0310 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1383 3.0828 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0738 0.0429 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 -0.9414 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 1.3650 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 1.6388 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 0.6881 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -0.6354 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 -2.3168 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 1.3811 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4002 2.6895 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 -3.2843 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 -2.9831 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -1.0855 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4292 0.9240 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 -1.0412 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 1.4670 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.1706 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4645 3.2995 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 3.4004 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 -1.3354 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 0.7831 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -2.3800 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 3.5759 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 2.1546 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -1.3986 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 -2.5529 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 0.9762 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9094 3.5782 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 -4.2851 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 -3.9562 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 26 1 0 0 0 0
8 44 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
XRLPSAYLYDMYGX-UETKAVOHSA-N
4.4 Canonical SMILES
C1=COC2=CC(=C(C=C21)C=CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=COC2=CC(=C(C=C21)/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 |
| 破故纸 |
fruit of Malaytea scurfpea |
Fructus Psoraleae Corylifoliae |
7. 相关靶点
8. 相关疾病
