3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-3.9208 -0.5527 -0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 -1.7491 1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1702 2.6977 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 -4.3760 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -3.3694 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5050 0.8615 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 0.6504 0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1013 3.6933 -1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 -5.9361 1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 5.4152 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 -1.3634 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 2.2085 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7848 -0.2805 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 0.6550 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6431 -3.9435 0.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8890 -2.9536 -0.8801 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2183 1.4789 -0.9959 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2806 -1.6947 -0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3473 2.8972 -0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9126 1.4193 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9679 3.5288 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9533 -3.0467 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 -5.1627 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 4.8993 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 0.7706 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 -0.3520 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 2.0163 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -0.2259 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 2.1451 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 1.0190 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 1.1292 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 -0.1331 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 -1.2523 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6626 -0.1702 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -0.6117 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4956 0.2348 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6002 -0.6484 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8808 0.1980 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4330 -0.2436 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5772 0.1475 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 0.4424 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9675 -2.7807 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 1.4952 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 -1.6747 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 2.8730 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 1.5432 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 3.6529 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -3.3799 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 -2.9300 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -4.8797 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 -5.7900 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 4.8203 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6460 5.5994 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6763 -4.9684 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 -2.6317 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7727 0.8117 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6138 3.7316 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -6.7096 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 6.2844 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 -1.3193 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 2.8990 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 3.1230 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8844 -2.2292 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5829 -0.9265 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 0.5770 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0248 -0.9924 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4689 0.5253 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4052 1.2037 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 0.0530 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4331 -0.4993 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 16 1 0 0 0 0
5 55 1 0 0 0 0
6 17 1 0 0 0 0
6 56 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 19 1 0 0 0 0
8 57 1 0 0 0 0
9 23 1 0 0 0 0
9 58 1 0 0 0 0
10 24 1 0 0 0 0
10 59 1 0 0 0 0
11 28 1 0 0 0 0
11 33 1 0 0 0 0
12 31 2 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 29 2 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
4.3 InChlKey
TUUBGLDJKKCMRH-LDSFXQROSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)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 |
| 粗毛甘草 |
Hirsute Licorice |
Glycyrrhiza aspera |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 黄甘草 |
Yellow Licorice |
Glycyrrhiza kansuensis |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
7. 相关靶点
8. 相关疾病
