3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
5.2315 -1.9419 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 -1.9998 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 1.1820 -0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8103 0.3385 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 1.5825 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -0.9530 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 0.8938 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 2.4043 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 1.2054 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 0.3640 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -1.7252 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 0.1215 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 -1.1880 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 0.8665 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 -0.9163 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3189 0.0687 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -1.7140 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 2.6326 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 -1.2216 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 0.5776 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6666 2.2294 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 -1.3823 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 1.9108 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 3.1533 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 1.5655 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 -2.7433 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 0.5455 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 1.8704 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 -1.3324 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3097 0.4641 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 -2.7211 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 3.5342 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 1.9336 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0512 -2.8195 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 -1.5009 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 34 1 0 0 0 0
2 19 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 12 2 0 0 0 0
7 23 1 0 0 0 0
8 18 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
4.2 InChl
InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m1/s1
4.3 InChlKey
VEAUNWQYYMXIRB-JHAQOBCDSA-N
4.4 Canonical SMILES
C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
C=C[C@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
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 |
| 天门冬 |
Cochinchinese Asparagus |
Asparagus cochinchinensis [Syn. Asparagus lucidus |
7. 相关靶点
8. 相关疾病
