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
-0.6059 2.8310 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1593 -2.5401 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -1.5432 3.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 2.6441 -1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2599 -0.2875 -2.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 1.8675 -1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7333 -3.0003 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9740 -2.5152 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 0.9936 0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4373 0.3261 1.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8008 1.2821 1.4879 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6141 0.2534 -0.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6410 -0.1956 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -0.8695 0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2477 0.5980 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1548 2.2332 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9769 -0.0143 2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -1.5596 1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5637 -0.5613 2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 -2.0241 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 -1.3427 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 1.8835 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 1.6695 0.7672 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5605 1.4993 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9424 0.0376 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 1.2470 2.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3232 -0.1740 -2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 1.2119 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4081 -0.1530 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -1.7876 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 -2.5186 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7685 0.4192 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 2.4116 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 0.7254 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 -0.4491 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 -0.7173 -0.7529 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8864 0.2678 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2370 -2.1489 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 2.0992 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5651 -0.4113 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 2.9940 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -0.8077 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 0.2087 3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.5551 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 -2.8132 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 -2.5081 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8492 2.3710 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 2.1860 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 2.0672 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 -0.9452 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -0.1831 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 0.4939 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2142 1.7112 3.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 2.0504 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 0.6617 3.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 -0.2976 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 0.5781 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 -1.1088 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 1.2599 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6275 1.9737 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7974 -0.9833 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2370 -2.6515 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6383 -2.0660 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 -3.4243 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6115 -2.7751 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 -2.2965 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -0.3838 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 -0.0293 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9506 2.7067 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 3.3248 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 1.7917 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 3.6658 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 -3.3893 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6986 -0.2419 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8326 -1.3233 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 -0.5985 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0931 0.2301 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8204 0.0300 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6105 1.2947 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0301 -3.9232 -0.2023 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,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-IGWWZKADSA-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(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
