3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
7.3872 3.1870 -0.6400 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 -3.1298 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -1.8070 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 0.4908 0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3265 -0.7442 -3.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 2.8719 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 2.0992 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 2.6943 1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -1.8098 0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3830 -1.9383 -0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7394 -0.8302 -0.4262 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2634 -0.5591 -0.3572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7687 -0.6645 -0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5881 -1.5398 0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0960 0.3167 0.5731 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9704 -0.2944 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 0.2797 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -1.2989 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 -2.7923 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9206 -2.9030 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2079 -0.4066 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 0.7318 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 -1.5190 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 -0.7993 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 1.4462 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 0.5924 1.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8290 -1.2969 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2961 1.1462 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 2.4046 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 0.8937 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3604 1.9934 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 1.6785 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4694 1.5067 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 -2.5057 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -0.0076 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 1.0059 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -1.1139 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 0.4619 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 1.2927 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0825 0.4184 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -0.6878 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 -2.1062 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -3.8033 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -2.3847 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -3.4591 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9845 -3.5257 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 0.2823 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -1.0254 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 0.6476 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 1.3876 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 -1.8661 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 -2.3883 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6015 -0.8468 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 -0.6940 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 -1.4019 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 2.4123 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 1.6857 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 1.0753 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 -3.1129 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -2.3061 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -0.9781 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 3.1551 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8059 2.2559 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9654 0.0630 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2268 0.7741 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 1.2373 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 9 1 0 0 0 0
2 59 1 0 0 0 0
3 14 1 0 0 0 0
3 61 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 27 2 0 0 0 0
6 29 1 0 0 0 0
6 31 1 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 27 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 21 1 0 0 0 0
15 28 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 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
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
32 33 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
4.2 InChl
InChI=1S/C25H33BrO7/c1-22-6-3-18-19(25(22,31)9-5-17(22)15-10-20(28)32-13-15)4-8-24(30)11-16(33-21(29)12-26)2-7-23(18,24)14-27/h10,14,16-19,30-31H,2-9,11-13H2,1H3/t16-,17+,18-,19+,22+,23-,24-,25-/m0/s1
4.3 InChlKey
HQEHABLFHCPQHP-BWGLVEIYSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CBr)C=O)O
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
