3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 96 0 1 0 0 0 0 0999 V2000
-4.8722 -1.1207 0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 1.4829 -2.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 -1.0620 -0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1066 0.7999 0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 -0.2202 -0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1215 -0.3961 2.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 -3.6216 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 -2.8088 2.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 -1.7576 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 2.0668 0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1959 3.2908 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 -0.2197 0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7663 -1.0592 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7729 -0.2319 -1.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6870 0.6282 -0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6058 -1.1435 -1.7350 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0933 -1.9182 -0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5683 0.5775 -2.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6786 1.4290 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 1.6278 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0315 -1.8508 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 0.8143 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 -2.7133 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 1.9281 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 -0.3592 -2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 -0.9940 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5737 -0.2140 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -2.1601 -2.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 0.5788 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9726 -0.1779 -0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8438 1.1444 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0906 1.4226 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0866 0.4411 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -1.2386 0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5324 0.2161 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 -2.6327 -0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8371 -2.8135 0.7863 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1049 -0.3090 0.7424 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8211 -1.6583 0.5877 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0412 0.8614 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0147 3.2264 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 4.4126 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8224 5.7323 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 -1.8136 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 0.5087 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -2.6515 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 -0.1029 -2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2045 2.2273 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 1.9657 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 2.5647 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7307 -2.5146 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 -1.1685 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 1.2506 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 0.3818 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 -3.2007 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -3.5266 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 2.0477 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 2.8835 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 0.1927 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -1.0820 -2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 -0.2979 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4456 -1.6153 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3126 -0.8135 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 -0.9187 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 0.4290 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 -2.7623 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 -1.6554 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -2.8599 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 1.0490 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 1.3819 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 0.5702 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -1.4438 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 1.9026 -3.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3013 2.4941 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1066 0.9814 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4105 0.0939 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 -1.1465 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9770 -2.7620 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 -3.7832 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7133 -0.1672 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2499 -1.7298 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0795 -4.4918 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8897 0.8550 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4122 0.8023 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -1.9621 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3060 -2.6246 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2709 4.3338 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7055 4.3757 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6578 5.8404 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2254 5.8013 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 6.5708 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 72 1 0 0 0 0
2 18 1 0 0 0 0
2 73 1 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 34 1 0 0 0 0
5 38 1 0 0 0 0
6 35 2 0 0 0 0
7 36 1 0 0 0 0
7 82 1 0 0 0 0
8 37 1 0 0 0 0
8 85 1 0 0 0 0
9 39 1 0 0 0 0
9 86 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 41 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 29 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 30 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 35 1 0 0 0 0
33 76 1 0 0 0 0
34 36 1 0 0 0 0
34 77 1 0 0 0 0
36 37 1 0 0 0 0
36 78 1 0 0 0 0
37 39 1 0 0 0 0
37 79 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
43 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6R)-6-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl propanoate
4.2 InChl
InChI=1S/C32H48O11/c1-4-23(34)41-15-22-26(36)27(37)28(38)29(43-22)42-18-7-9-30(2)17(12-18)5-6-20-25(30)21(33)13-31(3)19(8-10-32(20,31)39)16-11-24(35)40-14-16/h11,17-22,25-29,33,36-39H,4-10,12-15H2,1-3H3/t17-,18+,19-,20-,21-,22-,25-,26-,27-,28-,29-,30+,31-,32+/m1/s1
4.3 InChlKey
VQEWBPSJEIFMDN-DOSOEHRXSA-N
4.4 Canonical SMILES
CCC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)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
