3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
6.0710 -0.9370 -0.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 0.9400 2.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 2.2913 1.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 1.9276 -1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7674 -1.7834 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 0.2858 2.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 -0.5690 0.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2592 0.4053 -0.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4279 -0.4681 0.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6007 0.5523 -0.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7987 0.3180 -0.2916 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3357 1.8426 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 0.6016 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 1.8977 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -1.1639 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5356 -1.9264 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3410 -1.7138 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 -0.8220 -0.9567 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4654 -0.4276 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 -1.9737 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.0372 -2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 -2.0035 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 0.9656 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 -0.8591 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 0.9371 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 1.5859 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9015 1.1140 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 -1.9670 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 0.3021 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -3.2100 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4666 0.9006 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 2.9944 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 0.1630 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 0.2430 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 2.3687 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0497 2.4725 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 2.6055 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 2.3974 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 -2.1341 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -2.7477 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -2.3428 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 -0.9866 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -0.8017 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 -0.9767 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 -2.0094 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -2.9253 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -1.0563 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 0.6109 -2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 0.0431 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6222 1.5098 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 2.6281 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 1.3726 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9428 1.3658 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9623 0.3758 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4464 2.0286 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -1.3843 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -2.8455 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 -2.3672 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 -3.8838 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 -3.7870 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 -2.9058 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3140 -1.8139 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 1.0297 3.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5798 1.8696 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3132 0.2761 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5363 1.0617 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -1.4013 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 4.0610 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 2.6687 3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 2.8362 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 62 1 0 0 0 0
2 19 1 0 0 0 0
2 63 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 23 2 0 0 0 0
5 24 1 0 0 0 0
5 67 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 30 1 0 0 0 0
23 29 1 0 0 0 0
24 29 2 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
4.2 InChl
InChI=1S/C26H38O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12,16-18,27-29H,8-11,13H2,1-7H3/t16-,17+,18-,23-,24-,25+,26-/m0/s1
4.3 InChlKey
QTTUBTNSWLIYPX-NLEXNQRLSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@](CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)CO)([C@@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)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
