3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-4.2665 -0.0595 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 0.6717 0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5936 -0.6039 -1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 1.9658 -1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 2.5313 -0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 3.8604 -1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9654 -3.1934 -0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7722 -2.2863 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7832 0.0108 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 -1.4482 1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 0.5898 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -3.7471 1.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 3.2213 3.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 1.0646 -2.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6889 -2.9339 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0092 0.3795 -0.3747 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1050 1.8577 -0.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9298 0.1596 0.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8146 -1.1030 -0.6649 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7270 2.4380 -1.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6496 -2.0369 0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9366 -1.3496 0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6980 -0.7626 -0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7098 2.0812 0.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7640 0.1186 -1.3617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7346 -1.3215 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4384 0.6094 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 2.3024 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 1.5348 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -2.7260 2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 2.8683 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 1.3334 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 2.6680 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 0.9267 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 1.9007 2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -2.7060 3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 0.1343 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 0.0081 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 -0.7639 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 -2.1207 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4487 -0.1363 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3058 -2.8499 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6187 -0.8655 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5472 -2.2223 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -0.1672 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 2.4289 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 0.6697 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 -1.7120 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3803 2.0901 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 -2.3745 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 -0.5543 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1253 -1.5711 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 2.5912 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4619 1.0052 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 -1.8552 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 -1.7635 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7324 -0.2338 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3258 1.2105 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7429 1.2179 -3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 1.4711 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1261 4.1900 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1292 -3.6407 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2622 -2.6485 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4135 0.7491 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 3.4891 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 1.7460 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -2.2457 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 -3.7315 3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -2.1577 4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 -0.3204 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 3.7164 3.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1780 -2.6290 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5218 0.9211 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 -3.9069 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5796 -0.3647 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4531 -2.3427 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 60 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 61 1 0 0 0 0
7 21 1 0 0 0 0
7 62 1 0 0 0 0
8 22 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 26 1 0 0 0 0
10 30 1 0 0 0 0
11 32 1 0 0 0 0
11 38 1 0 0 0 0
12 30 2 0 0 0 0
13 33 1 0 0 0 0
13 71 1 0 0 0 0
14 34 2 0 0 0 0
15 44 1 0 0 0 0
15 76 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 26 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
29 34 1 0 0 0 0
30 36 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 35 1 0 0 0 0
33 35 2 0 0 0 0
34 37 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 38 2 0 0 0 0
37 70 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 44 1 0 0 0 0
43 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1
4.3 InChlKey
RHJULGLSOARXMO-YXRGHUGASA-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)COC(=O)C)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)COC(=O)C)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] |
| 茶子心 |
- |
- |
| 珍珠菜 |
Clethra Loosestrife |
Lysimachia clethroides |
7. 相关靶点
8. 相关疾病
