3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
3.4140 -0.6633 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7477 0.7749 1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0075 -1.4046 1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 -2.0477 -1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 0.9897 2.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 -1.4794 -2.8846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 0.6198 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -0.4990 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 3.4174 -1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0517 -3.0891 -1.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3189 -2.6815 1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 -0.7078 0.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6038 -1.7002 -0.4054 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9643 -0.1185 1.4534 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4547 -1.0934 -1.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8368 0.3747 0.5466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8497 -2.1048 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 1.2444 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 0.5972 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 2.3823 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 1.1170 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 2.2428 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 2.8982 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 2.5244 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 1.4526 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 1.3077 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 0.2565 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 -0.9281 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 0.4761 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8805 -1.9226 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3362 -0.5181 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5178 -1.7176 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7035 0.0900 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2790 -2.6206 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 -0.8583 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -0.2281 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 1.2371 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 -2.9684 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 -2.4582 -2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 -1.7776 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 -1.2383 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 1.6579 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 -1.1629 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 2.8918 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 3.7757 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 -0.7917 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 2.0042 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5675 -1.0929 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3832 1.4064 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8266 -0.3453 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -3.6601 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6737 -2.3648 2.2489 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 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 19 1 0 0 0 0
8 46 1 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 51 1 0 0 0 0
11 32 1 0 0 0 0
11 52 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 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 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
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 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 32 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
4.3 InChlKey
SYRURBPRFQUYQS-RHEJLWEFSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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 |
| 鬼针草 |
all-grass of Spanishneedles |
Herba Bidentis |
7. 相关靶点
8. 相关疾病
