3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
0.5840 0.7334 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8289 -1.3027 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 3.1387 -0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9329 2.4820 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 -2.0062 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -3.2878 0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 0.1612 -2.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -0.9474 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8501 0.8483 -1.0972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5610 -0.5096 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7758 0.1432 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 1.9149 -0.3856 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0584 1.4962 1.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7850 -2.2138 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 0.3826 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 0.3160 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -0.0109 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 -0.1201 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2722 0.5057 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1829 -0.8488 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4775 0.4028 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3882 -0.9517 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5354 -0.3259 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 1.1815 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 -1.2686 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -0.4383 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7711 0.2720 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9589 -0.1498 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 2.1179 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.4699 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -1.9181 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 3.3876 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 2.2029 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 -2.8228 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 0.5193 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9101 -0.2304 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 1.0999 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -1.3442 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5944 0.8938 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2122 -1.5190 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4743 -0.4051 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C16H18O7/c17-11-8-16(22,15(20)21)9-12(14(11)19)23-13(18)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17,19,22H,8-9H2,(H,20,21)/b7-6+/t11-,12-,14+,16-/m1/s1
4.3 InChlKey
WTMHIVNZOSRKJU-VIUXVBALSA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=CC=C2)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
7. 相关靶点
8. 相关疾病
