3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
5.2410 0.2491 -0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 -0.5512 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1793 -2.0595 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1099 1.1128 0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0493 -0.0147 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2799 1.0443 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9343 -0.3256 0.1107 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3933 -0.4803 -0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3285 0.3817 0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4298 -1.3520 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 -1.5200 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 2.3729 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 2.1968 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 1.9206 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 0.7683 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2993 -0.0174 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5642 2.1046 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 -1.7399 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 -0.6478 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -0.2620 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 -1.8018 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 0.7325 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1934 -0.5464 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 -1.5651 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 1.0020 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 1.1311 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -0.3263 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 0.1280 1.7448 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3913 -1.4194 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -2.1928 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -1.6741 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 -2.4441 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 3.1900 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 2.7325 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 3.1594 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 2.1882 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 2.2995 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 2.3472 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 0.8944 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -0.1112 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -0.8638 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 2.9297 -0.0037 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4967 2.2574 -1.4761 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8249 -1.7548 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 -2.6564 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 -1.6070 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 0.1413 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 -0.6169 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9439 -2.6561 0.5661 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8396 -1.9270 -1.0469 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0118 1.6377 0.6102 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1963 -2.3094 0.6830 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1375 -1.3894 1.8993 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3997 -2.8803 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 23 2 0 0 0 0
3 24 1 0 0 0 0
3 54 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 25 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 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
M ISO 8 28 2 42 2 43 2 49 2 50 2 51 2 52 2 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-17-(2,2-dideuterio-2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1/i3D2,7D2,11D,12D2,18D
4.3 InChlKey
ZESRJSPZRDMNHY-JRMIWGODSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
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])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
