3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
0.9524 -2.2965 -1.6551 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3678 0.1439 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 -2.7825 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 3.0254 0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2210 -0.9980 1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8555 -0.0105 -0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 0.7314 -0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5096 -0.4919 0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2284 0.7001 -0.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7962 -0.7453 0.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6947 0.4984 -0.1124 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9619 -0.4878 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 0.6645 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 -0.9157 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 1.9971 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0888 -1.7744 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -1.8079 -0.4720 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9429 1.6791 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 -0.9987 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 -1.5799 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9413 0.1657 1.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9192 1.9665 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6794 1.3717 -0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4651 1.5707 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 0.7816 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -0.5325 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 1.1882 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0524 -0.8879 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7097 -2.2987 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 0.7586 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 2.7638 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6926 0.4799 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0475 -0.1852 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4709 -1.6931 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 -0.9690 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 0.6457 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 2.1577 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 2.8765 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 -1.5803 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -2.7863 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -2.5266 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 1.5166 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 2.7201 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 -1.2019 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 -1.4822 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -0.0637 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 1.4948 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 1.9010 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8719 2.2745 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 -0.0672 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 0.7828 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3491 1.6999 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 0.3105 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -1.4471 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 -0.5503 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 1.3241 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 2.1668 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 0.5113 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5675 -1.5611 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0855 0.1079 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0962 -1.2167 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 -3.1267 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1859 -2.4515 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7837 -2.3873 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0928 -0.1605 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 1.4447 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 2.7226 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 3.3683 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6190 3.3182 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3048 -3.1858 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 0.8068 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 1.4137 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0447 -0.1576 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4810 -2.3025 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5762 -2.3524 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2992 -0.9797 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 70 1 0 0 0 0
2 21 1 0 0 0 0
2 71 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C28H42O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-20,29,31H,8-14H2,1-7H3/t15-,16-,17+,19+,20+,26+,27-,28+/m1/s1
4.3 InChlKey
IURJGJVSAQSDJJ-MDNRWGJGSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
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
