3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
0.0838 -0.8567 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 -2.7299 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 -0.0069 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 0.0054 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -0.8390 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 1.1532 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8236 -0.3991 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -1.6852 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -0.8086 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 1.3246 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8076 -0.4523 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 -0.8927 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 1.9414 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9719 0.3893 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9659 1.5595 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 2.1862 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9004 0.4093 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7890 1.7285 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1749 -0.5067 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0988 -1.5203 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 -1.5321 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 1.5006 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 -1.3087 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 -2.3116 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 -2.3323 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 -0.1558 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 1.7195 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9130 -1.4768 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6997 -1.9538 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8063 2.8554 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8707 0.0921 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8596 2.1738 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 3.2123 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8379 0.0532 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6403 2.3990 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 0.5341 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 9 2 0 0 0 0
5 21 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 14 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 17 2 0 0 0 0
11 28 1 0 0 0 0
12 19 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 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
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+
4.3 InChlKey
NQBWNECTZUOWID-MZXMXVKLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2
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 |
| 安息香 |
Benzoin |
Benzoinum |
| 苏合香 |
Storax |
Styrax |
| 越南安息香 |
Tonkin Snowbell |
Styrax tonkinensis |
7. 相关靶点
8. 相关疾病
