3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
1.9911 0.2187 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3956 -2.1590 -0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 0.6836 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -2.5174 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 -3.2647 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2415 -1.4366 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 1.2102 -0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9419 2.3351 -1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -0.0769 0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4879 0.6545 1.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6670 0.9263 -0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7987 0.1222 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7584 1.4457 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6305 -0.6400 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4918 -1.0222 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 1.7619 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 2.4554 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -1.6836 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 -0.3789 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8410 0.8297 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 2.1120 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 1.5826 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7205 -1.1611 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 0.2449 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 1.0925 1.0493 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8954 -0.2647 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3307 0.2268 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 -0.2277 0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4899 -1.6155 -0.3015 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9294 -2.1097 -0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6053 0.3023 0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9324 -1.0439 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4069 1.3975 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -0.7370 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1001 1.6249 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -0.6142 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 0.7167 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8125 -0.4766 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 -1.8228 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5614 2.5225 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 1.1192 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 2.9629 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 3.2379 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -2.4138 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 -2.2584 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 -1.1423 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -0.9078 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 1.1809 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2725 1.6938 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 2.5890 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 2.9060 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 2.1746 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 2.2950 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 1.0044 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 0.8649 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 -0.5677 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 1.6567 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6767 -0.8445 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9045 0.1509 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 0.7944 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0329 0.9426 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9195 -0.4054 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -0.2978 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 -1.6031 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1233 -2.4251 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 0.3220 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9345 -0.9784 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -3.3990 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0467 -3.5462 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8765 -0.8211 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2747 1.9185 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 23 2 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 68 1 0 0 0 0
5 30 1 0 0 0 0
5 69 1 0 0 0 0
6 32 1 0 0 0 0
6 70 1 0 0 0 0
7 33 1 0 0 0 0
7 71 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
4.3 InChlKey
VFUIRAVTUVCQTF-BSOWLZGZSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)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
