3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
3.3221 -1.1112 -2.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -2.4731 -1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 -0.8788 -2.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 3.1814 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 2.4302 1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 -0.6864 1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4749 -1.6279 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -0.5236 -0.2195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5397 0.9474 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0494 -1.2371 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 1.7309 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -1.3957 -1.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5569 -0.2837 2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 1.0661 2.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 0.9179 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 -1.2525 -1.6693 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0571 1.7162 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 -0.0576 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 -1.7490 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -2.4639 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 2.0514 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 0.0078 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 0.8360 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 1.7983 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 0.9036 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0353 0.6065 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 2.2783 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4456 -1.7196 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -3.0122 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 -0.4035 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 2.7613 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 1.8337 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 -2.4500 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 -0.1261 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 -0.7374 3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 1.6944 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 0.9703 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -1.2109 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 1.3245 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 2.7777 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 1.6623 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -2.1324 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -0.9715 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 -2.5848 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 -2.8853 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 -3.2697 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 -2.1873 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2519 -1.3293 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 -2.5304 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8240 0.1636 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 -0.7219 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 1.3177 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 0.6740 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 2.5244 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9513 2.2873 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 3.0842 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 -2.9831 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 -3.1869 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 -3.8342 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 48 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 22 1 0 0 0 0
3 51 1 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
4.2 InChl
InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3
4.3 InChlKey
NHVNNHGOOVAQDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3C(C2O)O)(C)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
