3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.2928 0.3610 2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 1.3406 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -1.8669 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8898 -1.2191 -2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 -1.0227 0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9709 1.9214 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 -1.7910 -1.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 1.1232 -0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4910 0.2976 0.9137 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2647 -1.2332 0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3363 2.5086 0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3328 1.2605 1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5211 0.4833 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 -1.8663 0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0180 2.6480 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -1.0310 -0.8965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2648 1.3047 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1727 -1.5510 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7384 -1.9064 1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 3.7298 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 1.5777 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -3.3385 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 -1.2038 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 -0.6301 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3740 -0.1706 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 -0.5523 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 0.3753 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -0.0064 1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7151 0.4574 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 2.4410 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 1.0264 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 1.0050 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 0.6285 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 3.4549 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 2.8637 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -1.3876 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 2.1235 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 0.4379 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 -1.1861 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0404 -2.6360 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -1.4186 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 -1.8688 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -2.9628 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 4.0163 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5065 3.5526 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 4.5911 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 -0.0754 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 -3.7455 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 -3.4714 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 -3.9677 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -2.5898 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 -2.1155 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 -0.2238 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 -0.9147 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3227 0.7374 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 0.0560 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 0.8823 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 21 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4R,5R,6R,7S,11R)-3,4,6-trihydroxy-4,5,11-trimethyl-9-oxo-8-oxatricyclo[5.3.2.01,6]dodecan-5-yl]methyl benzoate
4.2 InChl
InChI=1S/C22H28O7/c1-13-9-16-22(27)19(2,12-28-18(25)14-7-5-4-6-8-14)20(3,26)15(23)10-21(13,22)11-17(24)29-16/h4-8,13,15-16,23,26-27H,9-12H2,1-3H3/t13-,15-,16+,19-,20+,21-,22+/m1/s1
4.3 InChlKey
CRIUJHLQSLFERL-HIEWHMGZSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2[C@]3([C@]1(C[C@H]([C@]([C@@]3(C)COC(=O)C4=CC=CC=C4)(C)O)O)CC(=O)O2)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
