3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-2.9173 1.7548 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -0.0255 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -0.9987 1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 -2.2190 -0.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0278 -0.2546 -2.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2420 -3.4335 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 2.4906 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3529 2.6132 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 0.9616 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8402 0.6350 0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0824 -0.3158 0.7571 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1860 1.8047 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -0.2853 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -1.2878 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -1.2771 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -0.3973 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 -2.2216 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 2.4734 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5728 -1.7424 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 0.5664 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 0.1848 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 -2.1240 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 -1.1604 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5815 -2.7769 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 1.9726 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 1.1943 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 3.8686 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 1.5830 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -0.0618 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 1.9186 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 1.3350 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 2.8023 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 -1.7798 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -1.6648 -3.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7395 -2.9307 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -2.8048 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6141 2.8161 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 3.3884 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 1.8888 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 -2.0772 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 -1.4603 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 -3.5943 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 -2.3683 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 -3.1934 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 1.5004 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 2.0749 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4561 0.7850 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 -3.5054 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 4.1319 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 4.4989 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 4.0254 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 13 2 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1R,5R,6S)-4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-hydroxy-3,6-dimethylbenzoate
4.2 InChl
InChI=1S/C19H24O8/c1-8-7-11(20)9(2)15(12(8)18(24)25-5)27-17-14(22)10(3)13(21)16(23)19(17,4)26-6/h7,16-17,20-21,23H,1-6H3/t16-,17+,19+/m1/s1
4.3 InChlKey
GJGRGJCMJUMZKN-AOIWGVFYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)OC)O[C@H]2C(=O)C(=C([C@H]([C@]2(C)OC)O)O)C)C)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
