3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
7.6841 0.3723 0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0883 -1.7671 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 0.6009 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2348 -0.6790 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2121 -0.6143 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9320 0.6033 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4144 0.1669 0.3591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3689 1.7557 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4214 0.7368 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1369 -1.8014 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 1.9149 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 -1.2965 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 -1.9123 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1411 0.9452 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 -0.6317 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 1.0348 -0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1892 1.6848 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 -1.7929 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 1.3192 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -0.6389 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 1.7019 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 0.2963 0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4115 2.4704 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 0.4604 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9229 0.0573 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1916 -0.5272 0.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3652 -0.8108 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3377 -1.9985 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3986 0.3402 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5262 -0.7776 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5971 -2.6680 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7702 0.5311 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1210 0.9238 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1815 -0.8023 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 -0.5031 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9857 0.3787 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 0.1356 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 1.5804 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 2.7166 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9377 -2.7484 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 -1.9710 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 2.6836 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 2.3098 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 -1.9102 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 -1.3791 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -2.2406 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 -2.7072 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6912 0.1866 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 1.0392 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 1.9007 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 1.0723 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 2.7124 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9936 1.3849 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 -2.7314 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 2.3582 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 1.3257 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 0.7422 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8979 -0.3450 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 -1.6597 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9589 2.1622 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1727 2.3396 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1466 -0.0803 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 3.0468 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9936 2.5100 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 3.0033 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 0.3829 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8566 0.1259 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0829 -0.5500 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3353 -2.0749 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 -2.5680 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1656 -0.6414 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2089 0.0290 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0668 -1.7268 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5042 -2.2210 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6446 -2.5972 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5991 -3.7293 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9748 1.0501 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9543 -0.4323 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6819 1.1283 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8693 0.7968 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9820 1.5427 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 51 1 0 0 0 0
17 21 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 25 2 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,21,23,25-29H,2,8,12-19H2,1,3-7H3/b10-9+/t21-,23+,25+,26+,27-,28+,29+,30+,31-/m1/s1
4.3 InChlKey
MOEVEIGHSLNJAI-RRXMTBKISA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(=C)C
4.5 lsomeric SMILES
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(=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
