3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
5.5181 -0.1941 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0851 -0.2504 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 0.9512 0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3077 -0.2437 -0.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0467 0.9462 -0.2677 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6905 -0.3712 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1519 -0.4562 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6027 0.0988 0.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6067 -1.5287 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 -1.6282 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 2.1534 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 2.1632 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 1.6285 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 0.8485 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 -0.3062 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1693 2.1354 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 -1.6556 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1474 -0.6688 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8185 -0.6326 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3902 -1.6330 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 0.9012 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9581 -0.3268 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 -1.9309 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 0.8814 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 0.9950 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 -0.3336 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4784 -0.1169 1.7862 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5558 -1.5605 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 -2.4139 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 -1.8171 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2910 -2.5135 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 3.0076 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 2.4838 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 3.0891 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 2.1914 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 1.9419 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0534 2.0654 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 0.5637 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 -0.3617 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -1.1970 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 3.0063 -0.0995 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0852 2.2519 -1.5457 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6709 -1.6517 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -2.6081 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 -1.6605 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5299 0.0701 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 -0.5898 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -2.4457 0.6161 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -1.7719 -1.0164 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6475 1.8440 0.5353 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3709 -2.6731 0.7160 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2265 -1.7678 2.0042 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1007 -2.3084 0.5593 H 1 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 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 16 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 16 1 0 0 0 0
14 21 2 0 0 0 0
15 38 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
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 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
M ISO 8 27 2 41 2 42 2 48 2 49 2 50 2 51 2 52 2
M ISO 1 53 2
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i1D3,4D2,8D2,12D,17D
4.3 InChlKey
RJKFOVLPORLFTN-PQIPVKAESA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
4.5 lsomeric SMILES
[2H]C1=C2[C@](CC(C1=O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@]4([2H])C(=O)C([2H])([2H])[2H])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
