3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
1.3839 -2.1233 0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 1.2569 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 2.5164 0.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 3.8511 1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -4.3467 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 -0.4771 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 0.2009 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 1.8756 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 -0.7866 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 0.8749 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 1.5389 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -1.5689 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1982 4.0796 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -0.1700 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 3.2809 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 -1.4568 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 -2.8332 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 4.6055 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 5.2338 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -0.2793 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 -3.1783 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 -1.3634 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -1.3725 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 -1.4370 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 -1.2676 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0522 -1.3322 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 -1.4020 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 -2.6724 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5413 -1.2474 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 3.4024 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 0.5979 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -1.0533 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 -3.6842 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9503 5.2755 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 3.7838 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 5.1583 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 5.8059 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5749 5.9189 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8201 4.8595 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 0.6444 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 2.1761 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 3.3718 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6088 -1.3855 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 -1.5008 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -1.2010 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7403 -1.3159 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5204 -0.4272 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 -1.6817 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0797 -2.1301 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -2.6890 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -3.4484 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7412 -2.9740 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6101 -1.1654 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 15 2 0 0 0 0
5 21 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one
4.2 InChl
InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3
4.3 InChlKey
IWUNXYBEJCJQHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)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 |
| 铁力木 |
Common Mesua |
Mesua ferrea |
7. 相关靶点
8. 相关疾病
