3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
0.5982 2.7986 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 -2.6193 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -3.1377 -0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 2.9245 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8106 0.4721 -1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 1.2731 1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2089 -2.2024 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6308 -0.6923 1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 0.3490 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3689 -0.7611 -0.6035 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9340 0.0084 -0.3901 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9319 0.6767 0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7908 -0.6695 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 -0.6846 -0.0435 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4131 0.5392 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 1.6940 -0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0121 -1.5211 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 -1.9677 0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5660 -1.9593 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 -1.8399 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2107 -0.7411 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5641 1.8034 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 0.7053 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6334 1.7696 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 0.2714 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 -0.6943 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 1.0541 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1426 1.8303 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 0.5078 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7163 -1.9744 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8005 -0.8445 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 0.2592 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 2.2247 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 0.9303 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8547 1.1913 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4623 -0.1173 -0.9445 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6751 0.1443 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8423 -1.0007 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0164 0.2420 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 -0.8308 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0979 1.8066 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -1.9752 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 -1.8273 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -2.6225 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -1.7225 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 -2.7999 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0961 0.4540 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2666 2.7699 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 1.5995 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 0.4299 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 -0.6978 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 1.0406 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -1.5709 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -0.7036 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 0.1873 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 1.9938 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 0.2976 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0238 1.2128 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4188 2.1323 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 2.5828 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4144 -2.9178 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8114 -1.9931 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3409 -1.9641 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8848 -1.0077 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 -1.6814 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 0.0655 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5894 -0.8204 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 0.4928 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 2.5313 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 2.6472 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9282 2.7175 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2658 3.6064 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 -2.0096 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5826 1.7480 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5568 1.8410 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 -0.6535 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4597 0.6825 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1063 -0.7992 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3936 0.7391 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4594 -2.7714 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 19 2 0 0 0 0
4 22 2 0 0 0 0
5 29 2 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 80 1 0 0 0 0
8 38 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 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 29 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 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 34 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChl
InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,18+,19+,25-,28+,29+,30+/m1/s1
4.3 InChlKey
LCIUOVOXWPIXOR-OHISEBISSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C
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
