3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.1828 2.2404 0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 2.1886 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6100 0.2348 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -1.2082 1.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 -0.0240 -0.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7214 -0.9381 0.5539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0372 -0.7719 -0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9672 0.4531 -0.7961 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4486 -0.4043 -1.0405 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5083 -1.0998 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -1.4220 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 1.0606 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -0.2366 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6362 0.4969 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 0.8669 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -1.6053 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 1.5152 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 -2.3343 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 -0.1275 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 1.1481 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0191 1.7119 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8729 -1.2808 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 -0.0828 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4945 -0.4044 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8915 0.0236 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 -0.6242 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 -1.5261 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8834 0.9046 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6978 -1.8725 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 -0.1786 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -2.5104 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -1.1223 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 2.0126 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 1.2636 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 -0.9324 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 0.4972 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 -0.1984 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 1.2820 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -1.9700 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 -2.4487 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0602 -2.2730 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -2.9749 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3905 -2.8402 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 -0.9787 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 0.7581 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 0.0493 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 1.5200 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 2.6083 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1612 -1.0952 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 -2.1552 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 -0.3239 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 1.8565 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9949 1.1011 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1245 -0.2451 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5958 -0.4899 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 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 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4S,8S,9R,10R,13S,14R)-4-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C21H30O4/c1-12(22)25-17-7-10-21(3)14-6-9-20(2)8-4-5-13(20)18(14)16(23)11-15(21)19(17)24/h11,13-14,17-19,24H,4-10H2,1-3H3/t13-,14-,17+,18+,19+,20+,21-/m1/s1
4.3 InChlKey
LGMXWRFZIGLDKL-PSWIUNQHSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@@]4(CCC[C@@H]4[C@@H]3C(=O)C=C2[C@@H]1O)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
