3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-3.7526 -1.9423 0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2858 -0.3138 -0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 1.9624 0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 -0.2789 0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 -0.6899 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7475 -0.0900 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 -0.0145 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -2.2022 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 -0.7539 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 0.8139 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 0.1759 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 -0.4629 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 0.7709 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 1.7684 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 1.4480 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.1745 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 0.2901 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 -1.6559 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6267 -0.5000 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 -0.5759 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 0.9766 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8377 -0.3696 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 1.0718 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 -0.2245 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 -2.4600 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 -2.6959 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0268 -2.6230 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -1.2339 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -1.2224 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9192 2.7647 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 2.1773 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 2.2418 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7673 -1.8005 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 -2.3624 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 -0.7820 0.3033 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 11 1 0 0 0 0
2 18 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 35 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide
4.2 InChl
InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+
4.3 InChlKey
WKWYNAMJWDRHBP-GQCTYLIASA-N
4.4 Canonical SMILES
CC(C)CNC(=O)/C=C/C1=CC2=C(C=C1)OCO2
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 |
| 南瓜子 |
Pumpkin seed and husks |
Semen Cucurbitae moschatae |
| 山慈菇 |
Appendiculate Cremastra Pseudobulb or Common Pleio |
Pseudobulbus Cremastrae seu Pleiones |
7. 相关靶点
8. 相关疾病
