3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
3.2616 -0.0305 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 -0.3928 -2.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 0.1492 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4483 -1.3802 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5132 -2.1781 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 0.8721 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3900 -2.7851 0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6575 -3.4164 -0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 0.0224 0.5281 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2845 1.1234 0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1438 0.2750 -0.7817 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3749 1.4790 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6875 2.5970 -0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2054 0.6826 -1.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5067 2.1726 1.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2455 1.8175 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 -1.1204 -1.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7703 -1.3940 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 0.7705 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 1.8313 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 -2.1582 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 2.8463 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 1.3993 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 1.0081 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 3.9606 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 1.6766 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4101 1.3008 -0.2157 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1656 -1.3339 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 -1.0471 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4384 -1.7837 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8971 -1.8168 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3865 0.0574 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0921 -1.2155 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4714 -1.3682 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1590 -2.6206 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 2.0208 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 0.5728 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 1.0005 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 3.0262 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 2.0085 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 2.7344 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 -1.2929 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 -1.3944 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.9068 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 -0.1950 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0996 0.6560 2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2005 1.4872 3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 2.7377 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2643 -2.9671 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -2.6647 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 3.1171 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 3.7200 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 1.2014 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7607 1.5485 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 2.3561 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 0.0735 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 0.8050 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 4.3649 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 4.7043 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 3.9020 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 1.9435 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 0.8106 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 2.1541 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 -0.4435 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -0.0743 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 -1.6787 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 0.0025 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7746 -2.0878 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1858 -1.2051 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4571 -2.0626 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3815 -1.4209 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0993 -0.5083 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8227 -3.6073 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 64 1 0 0 0 0
2 14 1 0 0 0 0
2 65 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 31 2 0 0 0 0
6 32 2 0 0 0 0
7 35 1 0 0 0 0
7 73 1 0 0 0 0
8 35 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 68 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 35 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C27H38O8/c1-25-9-7-17(35-23(31)6-5-22(29)30)12-16(25)3-4-19-20(25)13-21(28)26(2)18(8-10-27(19,26)33)15-11-24(32)34-14-15/h11,16-21,28,33H,3-10,12-14H2,1-2H3,(H,29,30)/t16-,17-,18-,19-,20+,21+,25+,26+,27+/m1/s1
4.3 InChlKey
DCFUKJVLJQIHDB-UIZYYPMVSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)OC(=O)CCC(=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
