3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
3.4060 -1.9666 -1.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 -1.7118 1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 0.4581 1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -1.6325 -2.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6204 -0.9376 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6725 0.3053 -0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6312 -0.2660 0.9866 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5799 1.0996 -0.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0543 -0.3407 -0.2052 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0878 1.0010 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -0.0397 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -0.0201 0.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3524 1.8033 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1744 -1.6551 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 2.0244 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 -0.8020 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -1.4306 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 2.1596 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -0.4138 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -0.4039 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 1.5054 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 1.9750 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 0.5769 1.2958 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1759 -1.3503 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2119 0.0396 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 -1.3313 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 1.3537 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 0.3004 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0773 0.6701 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 2.3245 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 2.2798 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -2.0486 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9155 -2.3759 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 3.0320 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 1.9903 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 -2.2371 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -1.4687 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 2.1249 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 3.1727 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 -1.4520 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -0.3984 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3580 0.0968 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 1.4132 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 2.5472 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 0.8954 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 2.1642 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 2.7294 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 0.4233 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1374 -1.6102 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3422 2.1139 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1778 1.6651 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8845 1.2370 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 1.1354 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 24 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 26 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
25 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,7S,8S,12R,15S)-7-acetyl-15-hydroxy-8,12-dimethyl-18-oxapentacyclo[10.7.0.01,16.03,11.04,8]nonadeca-3(11),16-diene-2,19-dione
4.2 InChl
InChI=1S/C22H26O5/c1-11(23)12-4-5-13-17-14(6-8-20(12,13)2)21(3)9-7-16(24)15-10-27-19(26)22(15,21)18(17)25/h10,12-13,16,24H,4-9H2,1-3H3/t12-,13+,16+,20-,21-,22+/m1/s1
4.3 InChlKey
QOCBDZORMFGXDV-VCGYOPBUSA-N
4.4 Canonical SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C(=O)[C@@]45[C@@]3(CC[C@@H](C4=COC5=O)O)C)C
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
