3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-0.7557 1.9325 1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 2.6685 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -3.0589 0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 0.4936 2.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6232 -0.5184 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 0.8605 -0.7978 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4952 -0.5829 -0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0445 -0.8983 -0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8897 0.2533 0.1197 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3576 -0.0840 -0.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4210 1.0817 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 1.9278 -0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4898 -1.6827 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 1.6613 -0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9637 -1.2594 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 0.5667 -0.5346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4407 0.0006 0.1042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0767 1.0574 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -1.1449 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 2.2476 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -2.1879 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 2.0489 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 -0.4857 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 -1.4421 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8761 -2.4307 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -0.0523 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1820 0.4734 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 0.7081 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -1.0804 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 0.2548 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7347 -1.3282 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 -0.6294 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 0.2124 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7166 2.9393 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 -2.5243 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -2.0952 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 1.7770 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 -0.9991 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -2.1258 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8121 0.5328 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 1.9812 -2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 0.2375 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 1.1527 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 -1.7209 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 -1.7296 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 -0.2189 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6558 3.2185 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 2.2853 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 2.6925 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 -1.3188 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -0.8193 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 0.3479 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8139 -1.6932 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 -3.4375 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 1.0349 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 1.5496 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2620 0.2957 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8542 -0.0424 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 3.5307 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8444 1.4549 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 -1.5814 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 0.9529 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5707 -2.0120 0.3724 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 14 1 0 0 0 0
2 59 1 0 0 0 0
3 21 2 0 0 0 0
4 28 2 0 0 0 0
5 30 1 0 0 0 0
5 31 1 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 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 20 2 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 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
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
16 40 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 28 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 22 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carbaldehyde
4.2 InChl
InChI=1S/C26H32O5/c1-23(14-27)10-8-19(28)26(4)18-7-11-24(2)16(15-9-12-31-13-15)5-6-17(24)25(18,3)22(30)20(29)21(23)26/h6,8-10,12-14,16,18,20-22,29-30H,5,7,11H2,1-4H3/t16-,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1
4.3 InChlKey
FMPMGORTBBATND-RTBHCFDSSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@@H]([C@H]([C@H]([C@]3(C1=CC[C@H]2C5=COC=C5)C)O)O)[C@](C=CC4=O)(C)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
