3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
1.9349 -0.6683 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 -4.3570 -2.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 -0.9625 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -0.0279 2.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7671 -1.2791 2.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7871 -2.4375 1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 -0.0888 2.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4313 -0.7441 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 4.7116 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 5.5273 -1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 -0.6883 -1.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2738 -2.2251 -1.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8666 0.0059 -0.1811 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7656 -2.5693 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 -0.6646 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -0.2773 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 -1.8776 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -2.9684 -2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 1.4959 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 -0.0922 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -0.3233 -0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8178 -2.4513 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 -0.7855 1.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3333 -0.5915 1.4824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4314 2.4342 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 1.8936 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 -0.6789 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6096 -1.8549 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0673 -1.1499 0.2639 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4334 -0.6417 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 3.7935 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 3.2529 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 4.2028 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9533 -2.0384 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 5.1257 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -0.3615 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -2.5894 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -0.0955 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 -2.2854 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -3.6528 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 0.8101 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -0.7194 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 -2.6896 -3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 -2.7854 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 0.8240 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 0.7680 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 -3.3783 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -1.8380 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5813 0.4666 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 2.1217 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 1.1682 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 -2.2457 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9172 -1.1106 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5695 0.4404 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7940 -4.8123 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 3.5579 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 -0.1351 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2709 -0.9127 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 -0.6456 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4571 0.2280 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8132 -2.5638 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 -0.9607 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8626 -2.3112 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 5.6207 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 5.5933 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 4.2732 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 5.8607 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 55 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 57 1 0 0 0 0
5 24 1 0 0 0 0
5 58 1 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 27 1 0 0 0 0
7 59 1 0 0 0 0
8 29 1 0 0 0 0
8 60 1 0 0 0 0
9 31 1 0 0 0 0
9 35 1 0 0 0 0
10 33 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 2 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 28 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 31 1 0 0 0 0
25 50 1 0 0 0 0
26 32 2 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C25H32O10/c1-32-20-6-12(3-4-17(20)27)22-15-8-18(28)21(33-2)7-13(15)5-14(9-26)16(22)10-34-25-24(31)23(30)19(29)11-35-25/h3-4,6-8,14,16,19,22-31H,5,9-11H2,1-2H3/t14-,16-,19+,22-,23-,24+,25+/m0/s1
4.3 InChlKey
TXSJJCSJHIDTDE-JTVAWUQMSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)OC)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 |
| 白蔹 |
root of Japanese Ampelopsis |
Radix Ampelopsis |
7. 相关靶点
8. 相关疾病
