3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-3.0068 -1.4884 -1.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 1.7052 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6633 0.4955 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1640 -0.3412 -0.5296 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9136 -1.3442 1.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -0.5886 -0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4608 0.7393 -0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9205 0.6808 0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4110 -0.2979 -1.2671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4624 1.0832 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -0.6209 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7773 0.5215 -2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 -1.7467 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 -0.6581 0.7070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7683 1.9021 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 1.9459 0.7645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7087 -0.9300 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -1.6942 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 0.6837 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 -1.8200 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 0.4756 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -0.9149 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7733 3.2899 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 -1.7751 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 0.7514 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -0.3444 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0132 -0.4527 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7450 -0.1339 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7117 0.8770 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 1.5236 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 0.7553 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 2.1646 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3842 0.6234 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 1.3316 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5678 -0.1086 -3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -1.7753 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -2.7074 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1885 2.8133 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 1.8971 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 1.9365 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 -1.1241 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -1.8358 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 -0.1108 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -2.6342 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 -2.7946 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 -1.7888 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6596 -1.9025 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -0.8750 2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -0.1786 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 -2.1178 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 3.4090 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 4.1229 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 3.3910 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9484 -2.5681 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6810 -1.9262 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6749 1.6913 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -1.0127 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 -0.9227 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2268 1.4764 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5679 0.3605 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0709 1.5141 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 50 1 0 0 0 0
2 21 2 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 2 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
28 29 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(6S,10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C24H32O5/c1-14-11-17-18(22(3)8-5-16(26)12-20(14)22)6-9-23(4)19(17)7-10-24(23,28)21(27)13-29-15(2)25/h6,12,14,17,19,28H,5,7-11,13H2,1-4H3/t14-,17?,19?,22+,23-,24-/m0/s1
4.3 InChlKey
AVFHZOOFYZGDSX-DHGXDUFYSA-N
4.4 Canonical SMILES
C[C@H]1CC2C3CC[C@@]([C@]3(CC=C2[C@@]4(C1=CC(=O)CC4)C)C)(C(=O)COC(=O)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
