3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
4.7993 2.2006 1.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 1.1789 -1.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6932 1.1286 2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 1.4424 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -1.4608 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6344 -0.2272 -0.1516 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7388 0.3977 -0.6899 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1894 0.3189 -0.3579 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4697 -0.2886 0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7345 -1.1181 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 -0.8454 -0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2566 0.9299 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 1.0770 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -2.5478 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 -0.0319 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 -2.2475 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 1.8824 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -1.7716 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 -2.0311 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -1.9734 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 1.4880 0.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5910 0.2952 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 2.0872 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0203 -0.2920 -2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -0.0504 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4733 -0.4793 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8956 -0.8230 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 0.9218 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 -0.0605 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9387 0.9000 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 0.8620 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0388 0.2019 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -1.0032 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 1.8789 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 0.7979 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 0.7646 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 2.1479 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -2.4873 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -3.5667 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -2.9935 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -2.3400 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 2.3310 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7229 2.4536 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 -2.1243 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 -2.4013 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2655 -3.0513 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 -2.3206 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -2.8329 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -1.2227 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3928 1.6585 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5888 0.5509 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 1.2065 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 -0.4342 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1574 1.6706 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8824 3.1670 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 -1.3536 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -0.2156 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 0.1775 -2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 -0.0530 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4439 -1.5690 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 -0.1638 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 -1.9004 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7670 -0.5141 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9584 -0.6717 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0390 3.1365 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5815 -0.6406 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 2.1423 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 65 1 0 0 0 0
2 28 2 0 0 0 0
3 30 2 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
4 67 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 19 2 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 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 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 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 23 1 0 0 0 0
21 50 1 0 0 0 0
22 51 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
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3R,5R,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C26H37NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19-20,28H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,20+,24+,25-,26+/m0/s1
4.3 InChlKey
HBDJSKMXFZVHGN-NWGDQWASSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5=CC(=O)NC5=O)C)C)C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H](C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(=O)NC5=O)C)C)(C)C)O
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
