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
3.9537 -0.1974 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 2.3701 1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 -2.7633 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -2.4738 1.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 -2.4287 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 -0.2374 -2.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 0.8284 2.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 -0.6039 0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1746 0.1877 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 0.0039 -0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0078 1.6906 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2287 2.3076 0.3798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3858 -0.6528 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 1.4915 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 -2.0314 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -1.2830 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 2.0446 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 -0.4676 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 0.0188 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -0.1951 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 0.5635 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 0.7776 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 1.0500 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9594 0.0658 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 -0.2041 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 -0.5108 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 1.8595 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 2.1913 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 3.3388 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -1.2330 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 0.3539 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7295 0.1835 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 1.4466 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6652 3.1079 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0331 2.9076 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -3.6950 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 -0.5761 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 1.1628 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 1.6415 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 0.1814 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 0.4167 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 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
13 31 1 0 0 0 0
14 17 2 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2,4-dihydroxy-3-methylidenecyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C16H18O7/c1-8-11(18)4-5-16(14(8)21,15(22)23)7-13(20)10-6-9(17)2-3-12(10)19/h2-3,6,11,14,17-19,21H,1,4-5,7H2,(H,22,23)/t11-,14-,16-/m1/s1
4.3 InChlKey
GZVVHHXNPRBBSD-DJSGYFEHSA-N
4.4 Canonical SMILES
C=C1[C@@H](CC[C@]([C@@H]1O)(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O)O
4.5 lsomeric SMILES
-
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
