3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
0.6690 -1.7877 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 0.7061 -0.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 2.9266 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2850 -0.3678 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 0.5617 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -0.6155 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 0.5272 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -0.5836 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 1.7733 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 0.6330 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 1.8140 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 0.2799 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 -1.7766 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 -0.7528 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 -1.6990 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -0.4226 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 -1.8401 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7761 -0.9379 -2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -2.1271 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 3.6887 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 1.4794 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 -0.1782 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6427 2.7518 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 1.0453 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 -2.7347 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 -2.5857 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 -1.5211 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -2.6849 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 -2.2072 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -0.1364 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8434 -0.9362 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -1.8876 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 -2.6557 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 -1.2460 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 -2.7959 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 4.3781 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 3.0536 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 4.2724 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
4.2 InChl
InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3
4.3 InChlKey
KRQHZFHWEAJPNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C
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 |
| 飞龙掌血 |
AsiaticTodda lia |
Toddalia asiatica |
| 绞股蓝 |
Gynostemmae Pentaphylli Herba |
- |
7. 相关靶点
8. 相关疾病
