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
-1.1339 0.6507 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 -0.3169 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 1.1014 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 2.3780 -2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 2.8093 -4.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 0.1492 2.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 1.5532 4.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 2.9482 2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 0.0882 -3.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -1.0278 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 -3.1648 -2.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 -4.1579 2.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2518 3.6272 1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 0.1707 -1.7359 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5210 1.3345 -2.7304 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5173 -0.8948 -2.1973 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1023 1.8683 -2.9519 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8529 0.7197 -3.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1588 0.4292 0.5216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6560 0.9577 1.8669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7614 0.8946 2.9204 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0474 1.5430 2.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4295 0.9348 1.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4787 -2.0908 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 1.1958 -3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -2.1182 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6613 1.5967 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -3.1707 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -3.2221 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -4.2754 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -4.3052 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -3.2242 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -1.0303 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 -2.0293 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 0.1919 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 0.1308 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 1.4075 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9930 1.2851 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 2.5619 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 2.5008 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5297 -0.2705 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 0.9986 -3.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 -1.2504 -3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 2.3992 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 0.2814 -4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 -0.6505 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 1.9804 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -0.1515 3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8483 1.4134 3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 -0.1379 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 1.5923 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 1.9630 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 1.9932 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 2.6373 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5118 1.5628 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9440 1.0815 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4103 2.3481 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 -0.7646 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0424 1.5066 4.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 3.3649 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 -5.1215 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 0.4119 -3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4158 -5.1731 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 -3.9933 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9065 -2.0174 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 -0.8001 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 1.4878 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 1.2308 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 3.5028 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7501 4.3741 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 20 1 0 0 0 0
6 58 1 0 0 0 0
7 21 1 0 0 0 0
7 59 1 0 0 0 0
8 22 1 0 0 0 0
8 60 1 0 0 0 0
9 25 1 0 0 0 0
9 62 1 0 0 0 0
10 26 1 0 0 0 0
10 33 1 0 0 0 0
11 28 1 0 0 0 0
11 64 1 0 0 0 0
12 32 2 0 0 0 0
13 40 1 0 0 0 0
13 70 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
19 20 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 23 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 61 1 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 65 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 39 2 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 40 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O13/c1-10-19(32)21(34)23(36)27(37-10)40-26-22(35)20(33)17(9-28)39-25(26)18-14(30)7-6-13-15(31)8-16(38-24(13)18)11-2-4-12(29)5-3-11/h2-8,10,17,19-23,25-30,32-36H,9H2,1H3/t10?,17?,19-,20+,21-,22-,23?,25-,26?,27-/m0/s1
4.3 InChlKey
QWQINSCQRIBWBV-ZEJISTGESA-N
4.4 Canonical SMILES
CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
4.5 lsomeric SMILES
-
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 |
| 梅花 |
Plum Flower |
Flos Mume |
| 南鹤虱 |
Fructus Carotae |
- |
| 山豆根 |
Vietmese Sophora Root |
Radix Sophorae Tonkinensis |
7. 相关靶点
8. 相关疾病
