3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-4.2781 0.1730 -0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 -0.5708 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5898 1.3814 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 -0.9611 2.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -2.0712 1.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 -3.0191 2.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 3.3516 -0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7898 1.8111 -2.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7937 0.1812 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 0.7549 -2.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8643 -0.6736 -0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -4.2690 -2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 -0.0975 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6876 3.3544 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 -0.0585 0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1303 -1.2922 1.1097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9445 -0.2549 -0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8185 1.4395 -0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7564 -1.7260 1.6204 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6587 1.9889 -1.2125 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9503 1.1862 -1.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7034 1.0820 -0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7388 -1.8026 0.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7643 0.5689 1.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7379 1.0063 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4295 0.5867 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 -2.1698 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 -1.3279 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 -3.1583 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -1.4714 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -3.3037 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 -0.2776 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -2.4609 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 0.5554 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9483 0.3230 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1914 1.1174 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7388 1.6640 1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8251 1.3264 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9126 2.4150 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9988 2.0773 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5426 2.6216 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 0.7809 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 -2.1091 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 -1.0723 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 2.1687 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.0425 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 1.9787 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7163 0.1845 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1247 2.0583 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 -2.6188 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4683 -0.4675 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 1.8395 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 1.2928 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7305 0.2345 3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3197 -0.0487 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7170 1.6057 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -1.7455 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -3.6399 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 3.6834 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6054 1.2849 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4290 -0.6948 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6045 1.5715 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -3.8420 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5069 -2.5705 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 1.3429 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 -4.2271 -3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 1.5077 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4187 0.9213 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3291 2.8298 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4841 2.2366 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9197 3.6529 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 57 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 19 1 0 0 0 0
6 58 1 0 0 0 0
7 20 1 0 0 0 0
7 59 1 0 0 0 0
8 21 1 0 0 0 0
8 60 1 0 0 0 0
9 22 1 0 0 0 0
9 61 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 30 1 0 0 0 0
11 35 1 0 0 0 0
12 31 1 0 0 0 0
12 66 1 0 0 0 0
13 32 2 0 0 0 0
14 41 1 0 0 0 0
14 71 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 25 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23+,24+,25+,26-,27+/m0/s1
4.3 InChlKey
LRFDUPNLCDXZOE-ZLDQKHMLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)CO)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)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 |
| 茶叶 |
Common Tea |
Camellia sinensis [Syn. Thea sinensis] |
7. 相关靶点
8. 相关疾病
