3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.4753 2.9176 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 4.7659 -0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -1.9478 1.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 -2.7569 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5060 -1.6364 -0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 1.0790 0.3293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1916 2.4520 -0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0084 0.0447 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 0.5420 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 3.5353 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 -0.4770 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 -0.3407 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 0.3448 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7217 -1.4254 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 -1.2890 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 -0.1748 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 -1.8314 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 -0.8777 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8341 0.0473 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1939 -1.3708 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -0.4459 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 -1.1549 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 1.2559 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 2.3621 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 0.3639 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1502 3.7244 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 3.2504 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 -0.1647 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 0.0717 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 0.5738 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 3.0242 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 -1.5958 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3824 5.0063 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1160 -1.0897 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 0.5989 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3204 -1.9262 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9343 -0.2745 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 -2.5864 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9473 -2.9142 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4477 -2.0999 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1
4.3 InChlKey
UWWISKPOVFKUES-SITIDLGXSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(C2=CC(=C(C=C2)O)O)C(CO)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)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 |
| 戈壁天门冬 |
Desertliving Asparagus |
Asparagus gobicus |
7. 相关靶点
8. 相关疾病
