3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.6704 -2.6096 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 1.2672 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 -2.7421 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1705 -0.9580 2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9316 2.0455 -0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 -0.7958 0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8560 0.1521 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 -0.6219 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 -1.7806 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 -0.0420 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 -1.9335 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -0.0192 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 -0.7245 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 -2.6422 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 -2.0364 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 -0.1606 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 0.7787 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -0.0751 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5549 0.5406 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7717 1.4800 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 1.3610 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 0.6436 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 2.2963 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 1.7480 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 2.4148 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8409 2.4137 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -1.3893 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 0.8896 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 0.7013 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -1.2758 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 -2.4512 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -3.6654 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 0.8839 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8022 -0.8092 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 0.6084 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3280 0.4486 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 2.1166 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 0.1972 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 -2.1425 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 -0.9155 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 3.0118 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1550 1.9135 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 2.8164 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9983 1.9047 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3236 2.4086 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 3.4522 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6156 1.7908 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2610 3.3392 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9031 2.6712 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5010 1.8465 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 16 1 0 0 0 0
4 40 1 0 0 0 0
5 21 1 0 0 0 0
5 50 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1
4.3 InChlKey
RCZMWVKBVFOCEE-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OCC(C2)C3=C(C=C(C=C3)O)O)OC)C
4.5 lsomeric SMILES
CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C
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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
