3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-0.6553 1.8132 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 0.1220 1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 3.3889 -1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 2.3246 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -2.4689 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1160 -2.4672 1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 1.4693 1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8229 -1.4961 1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5739 -0.7039 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -0.3940 0.4891 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1610 0.0406 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 1.5419 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5009 0.0684 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 1.9729 -1.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3610 1.5667 -0.9723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7130 -1.8871 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 1.4798 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 -3.8994 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 1.1279 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8244 -4.3880 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 0.7488 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8759 0.3653 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -0.3903 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 0.7681 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 -0.7533 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 0.4052 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3570 -0.3555 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6913 -0.5064 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 -0.2507 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 2.1264 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 -0.4785 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5515 -0.1476 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 1.5315 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 1.8159 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 -0.1079 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3510 3.6403 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 2.0809 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -4.2390 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6866 -4.2926 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 1.1717 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8404 -5.4803 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4424 -3.9877 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 -4.0405 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 0.6980 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4448 -0.7059 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 1.3784 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7686 0.7255 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6394 -1.6543 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6605 -0.3419 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 25 1 0 0 0 0
8 48 1 0 0 0 0
9 27 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C18H22O9/c1-2-26-17(24)18(25)8-13(21)16(23)14(9-18)27-15(22)6-4-10-3-5-11(19)12(20)7-10/h3-7,13-14,16,19-21,23,25H,2,8-9H2,1H3/b6-4+/t13-,14-,16-,18+/m1/s1
4.3 InChlKey
LEUHYTKFUDEERH-JKFBRHHXSA-N
4.4 Canonical SMILES
CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
4.5 lsomeric SMILES
CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)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 |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
| 假百合 |
Hyacinth Falselily |
Notholirion hyacinthinum [Syn. Notholirion bulbuli |
| 西南忍冬 |
South-western Honeysuckle |
Lonicera bournei |
7. 相关靶点
8. 相关疾病
