3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-1.1456 -2.5365 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 1.9897 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 -0.0026 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 2.0761 -0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 1.3781 -0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -0.9706 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -0.2495 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 0.3568 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -1.2389 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 -0.4529 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 1.1643 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 0.6918 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 -1.9633 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -0.3065 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -1.6324 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 -0.3134 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 0.5358 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -3.2252 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5281 0.6273 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2974 1.4894 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 2.2925 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2214 0.2898 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 0.1830 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 -1.4657 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 2.3275 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4213 -3.0085 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 -2.4205 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4892 -0.9943 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 -4.2014 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 -3.4023 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 -2.7037 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4069 1.6238 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1486 -0.1027 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 0.4333 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5995 1.6861 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2335 1.1166 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5024 2.4668 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 1.5903 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 2.3092 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 3.2938 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 -0.5780 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 1.1552 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 0.5260 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one
4.2 InChl
InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19)
4.3 InChlKey
OAEZQCLAAGSHHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)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 |
| 白鲜皮 |
Densefruit Pittany Root-bark Equivalent plant: Dic |
Dictamnus dasycarpus |
| 白鲜皮 |
Dictamni Cortex |
- |
| 常山 |
root of antifebrile Dichroa |
Radix Dichroae |
| 臭山羊 |
Japanese Orixa |
Orixa japonica |
7. 相关靶点
8. 相关疾病
