3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-2.7795 2.3695 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2324 2.9361 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4205 -1.2409 -0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3153 -2.7154 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 -2.5043 -1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -0.2055 -0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0496 0.9461 -0.8805 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2322 0.1944 -1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8232 2.1882 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 1.7301 -0.8465 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4253 0.7991 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 -0.7546 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2963 -1.5458 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -0.5850 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 0.4776 0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4841 -0.5020 -0.5274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0611 -0.2488 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3284 0.9629 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1606 -1.6382 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 0.3716 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 1.8004 0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1493 1.8656 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0577 -2.0522 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 -0.8712 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 -2.2112 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 0.0770 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3216 -1.0398 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6286 1.3620 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 0.6649 1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -1.9934 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 -0.5170 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3131 -0.3863 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4186 1.0287 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4340 -1.4967 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 1.1921 2.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8589 1.5420 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -0.0179 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 2.4735 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 3.0606 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 2.0189 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -1.6927 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 -2.3858 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 0.4932 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -0.3418 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 0.6195 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 -1.1396 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 -0.2776 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 1.8226 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 1.0547 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 0.0691 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -2.6552 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 1.9124 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 2.8601 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 -2.0657 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 -2.9414 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 -1.0720 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 -1.7036 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 0.0278 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9116 -3.1219 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 -2.3170 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 -0.0978 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 1.1619 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 3.3278 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4886 2.4017 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3659 1.2707 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 1.1760 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8569 1.6650 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2642 0.6183 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7592 -0.0578 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 3.7321 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8982 -0.0205 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1260 -1.5695 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 -3.6752 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7932 1.6929 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6210 -1.4536 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 -2.4858 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5513 0.6801 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8834 2.2518 3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 0.7989 2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5396 0.9373 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9251 2.5782 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2217 1.5188 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 63 1 0 0 0 0
2 21 1 0 0 0 0
2 70 1 0 0 0 0
3 27 2 0 0 0 0
4 30 1 0 0 0 0
4 73 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 22 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 26 1 0 0 0 0
16 30 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 31 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(5R,6S,10S,13R,14R,16R,17R)-6,16-dihydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
4.2 InChl
InChI=1S/C31H46O5/c1-17(2)18(3)9-10-19(27(35)36)25-23(33)16-31(8)21-15-22(32)26-28(4,5)24(34)12-13-29(26,6)20(21)11-14-30(25,31)7/h11,15,17,19,22-23,25-26,32-33H,3,9-10,12-14,16H2,1-2,4-8H3,(H,35,36)/t19-,22+,23-,25+,26+,29-,30-,31+/m1/s1
4.3 InChlKey
NRSIOSASQDHZSI-OTNSLKBZSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CC(C4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
4.5 lsomeric SMILES
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=C[C@@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=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
