3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
0.1158 -2.5903 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8571 0.0250 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1936 0.2118 2.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 -2.4187 -1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 -0.1564 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 1.0896 -0.6574 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0461 1.1090 0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0441 -0.1873 -0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9535 -0.1202 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3738 -0.2381 -1.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1787 1.0941 -0.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8340 -1.4770 -0.3948 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1494 -1.3640 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 0.2415 0.9849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0270 2.3721 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0139 2.2833 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 2.3326 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 1.7582 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 1.2402 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -0.2710 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -1.3894 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 -0.4630 -2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 0.0559 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 -1.2552 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3618 -0.5345 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 -1.7980 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9913 -0.1229 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5679 0.5726 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 1.0500 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 1.1011 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 -0.1017 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 1.0909 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 -1.7183 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 -1.3481 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 -2.2775 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 0.0863 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 3.2380 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 2.5395 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6390 3.1743 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 2.5567 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 3.2459 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 2.3589 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 2.0187 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 2.2411 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0763 1.3667 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 2.1601 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 -1.1813 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 -0.3506 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 0.5709 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -1.4337 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 -0.4561 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 0.3029 -3.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -2.1016 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 -1.3384 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0781 -2.4055 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4236 -1.5769 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -2.5365 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 -2.2130 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1572 -1.1930 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8808 0.3146 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6270 1.6619 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1344 0.2581 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 55 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 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
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 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
20 49 1 0 0 0 0
21 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5'R,8'S,9'S,10'S,11'R,13'S,14'S,17'S)-17'-acetyl-11'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-1'-one
4.2 InChl
InChI=1S/C23H34O5/c1-13(24)16-6-7-17-15-5-4-14-10-23(27-8-9-28-23)12-19(26)22(14,3)20(15)18(25)11-21(16,17)2/h14-18,20,25H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,20-,21-,22-/m1/s1
4.3 InChlKey
WFVNJFCMHPDSFZ-RDUKLKAISA-N
4.4 Canonical SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(C(=O)CC5(C4)OCCO5)C)O)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
