3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-2.0991 -1.4231 -2.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3875 1.1190 -2.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -2.1310 -0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 3.0682 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 -1.8089 1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9851 0.5968 0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 -0.7714 0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5109 0.5519 0.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1036 0.4359 0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8499 -0.4552 0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5664 -0.6755 -0.3655 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3668 0.9980 0.5569 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3227 -1.8208 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -2.0010 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 1.6077 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -0.8503 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 1.8092 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 1.6328 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 -1.3818 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 -0.4246 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 0.1840 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 1.8449 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 0.9797 -1.9477 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0074 1.7345 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 -1.5358 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 0.5023 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 1.0472 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -1.2886 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 -1.8946 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 2.1966 2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 1.3279 -2.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -3.1740 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 0.9572 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2216 -0.3233 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 -1.5250 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 -2.7916 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0301 -2.4047 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 -2.7566 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 2.6035 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 1.4425 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 2.4698 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 2.3378 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 -0.7954 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -1.4363 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 -2.4239 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 -0.8433 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 0.8439 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 0.3833 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 2.6267 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 1.7220 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 0.5848 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 0.5318 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2684 2.0808 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 -0.5664 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 -1.3643 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0370 -2.2640 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 -1.9636 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 -1.6493 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 -2.8973 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 2.2526 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 2.6300 3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 0.6896 -3.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 1.2112 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 2.3619 -3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 0.5624 -3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1242 -2.7774 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 -3.9854 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 -3.5646 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 23 1 0 0 0 0
2 65 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 22 2 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 26 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 30 2 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 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
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (5S,8S,9S,10S,13R,14R,16S)-16-hydroxy-4,4,8,10,13,16-hexamethyl-12-methylidene-3,15,17-trioxo-2,5,6,7,9,11-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
4.2 InChl
InChI=1S/C26H36O6/c1-14-13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-23(16,5)26(20(30)32-8)19(29)25(7,31)18(28)24(14,26)6/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23+,24+,25+,26-/m1/s1
4.3 InChlKey
YFLYHTKEBQQZOC-JXKNLEPBSA-N
4.4 Canonical SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]3([C@H]2CC(=C)[C@@]4([C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(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
