3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.8627 -0.5270 -0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 0.3163 2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8974 -0.4726 0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 0.5163 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -0.2217 -0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5932 0.9303 0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8543 0.9566 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5443 -0.3882 -0.0807 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8149 0.0936 0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7632 -1.5493 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 2.1586 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -1.6127 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 1.6343 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 -0.4249 -0.5939 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6440 2.1291 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 -0.1790 -2.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 2.1414 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7778 0.8253 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 -1.7120 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -0.3863 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 -1.6578 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0233 0.8098 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6095 -1.7475 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7953 -0.4524 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1347 -0.2283 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1328 -0.9520 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 0.7883 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8645 1.0752 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 -0.4424 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -1.6773 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2982 -2.3999 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 2.9458 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 2.5860 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -1.7184 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1374 -2.5309 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 1.9645 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 2.0831 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 -0.4322 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 3.0807 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6533 2.0637 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 0.7277 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 -1.0321 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 -0.2238 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0575 2.3503 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 2.9691 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5052 -1.8805 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 -2.5790 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 -2.5596 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 -1.6035 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5345 1.7162 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -2.3999 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -1.6827 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1351 -2.2278 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0256 -0.6391 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9869 -2.0308 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1438 -0.7052 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 26 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H30O4/c1-13(23)22(26-14(2)24)11-9-20-19-6-4-15-12-16(25)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20H,4-11H2,1-3H3/t17-,18+,19+,20-,21-,22+/m0/s1
4.3 InChlKey
MTSLFKWJINJVBO-REGVOWLASA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=O)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
