3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
0.3879 0.5493 1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 1.2776 -2.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 3.4019 0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1963 2.3482 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9854 0.3134 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 -1.2510 0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0492 -0.4947 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5556 -0.7916 -1.0137 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2139 -0.3790 0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7669 -0.6589 0.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1230 -0.7893 -0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0685 -0.8069 1.5429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4641 -0.9882 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 0.0816 -0.8592 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8066 -0.7981 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -0.1040 -2.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2429 -0.8764 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7561 -0.2686 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4580 -0.1855 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -2.7959 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 -1.5454 0.6338 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5087 1.6098 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 -2.1788 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 1.3266 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1847 1.9902 0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6082 -0.9997 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 -1.4639 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 0.5000 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 1.0044 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4183 2.9729 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0643 0.5840 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6885 -1.8679 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 0.7042 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 0.2730 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 -1.4071 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8426 -0.5227 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 -2.0570 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4710 -0.2640 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -0.0182 -2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -1.7489 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -0.5385 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 -1.8131 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -0.0530 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 -1.3084 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 0.3502 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -0.6452 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4979 -0.5424 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 -3.2963 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4870 -3.1395 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 -3.1880 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 -2.6054 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 2.0862 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 2.0663 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 -2.3583 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 -2.6465 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 -2.7211 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 1.5788 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 1.7294 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2412 1.6989 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 0.7529 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3892 -1.5458 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 -1.2199 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 1.6009 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 -2.2025 2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7289 -0.4633 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 -1.7159 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5827 3.6120 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 0.7177 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 1.0833 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2634 2.5415 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3522 4.0373 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5581 2.8649 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 60 1 0 0 0 0
2 16 1 0 0 0 0
2 63 1 0 0 0 0
3 25 1 0 0 0 0
3 67 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 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
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
4.3 InChlKey
DLYVTEULDNMQAR-SRNOMOOLSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)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
