3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.5598 1.5981 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4349 0.5331 -0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -1.8761 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 2.8955 -0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9235 1.0069 0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -4.1527 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -0.3013 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 0.2689 0.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4934 0.3409 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 0.5121 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 -0.2599 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 -1.7176 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 -0.5997 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 1.7845 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 -0.4672 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.8141 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8171 1.9367 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8785 -1.6676 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 -2.8729 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 -3.0390 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 4.1592 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 1.1040 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 -0.3359 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 1.1659 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -0.5564 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 -0.8568 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 -0.6423 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 0.7666 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 -2.3989 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 -1.7418 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -2.1169 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 2.1293 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 0.1840 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 2.9011 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9188 -1.5835 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -3.7736 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 4.9288 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 4.3112 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6790 4.3029 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6869 1.9976 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 0.2130 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 1.1887 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 7 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1
4.3 InChlKey
JVCJUTNJQMKKCK-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)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 |
| 前胡 |
root of Grand Hogfennel |
radix Peucedani |
7. 相关靶点
8. 相关疾病
