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
3.6211 0.0259 1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -1.8722 -0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5743 -0.1832 0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -0.3134 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3425 0.9449 0.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1020 0.8947 -0.2890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8199 -0.3635 0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3014 -0.4779 -0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5495 0.1174 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4822 -1.5068 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 -1.6587 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 2.0978 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 1.6091 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 2.1649 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 0.8839 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -0.5720 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0735 -1.4871 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3498 2.0417 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -0.9750 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7189 -0.6828 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 0.8881 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 -1.5048 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1834 -0.1117 0.5703 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0337 0.0405 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 1.0219 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0970 0.8510 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 -0.2032 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 -1.3822 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 -2.4362 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 -1.9897 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 -2.4703 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 3.0229 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0957 2.3038 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 2.2030 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 1.7855 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 3.0017 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 2.4326 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 0.1868 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -0.5862 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7206 -1.5446 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 -1.2464 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 -2.5041 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 2.9738 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 -2.0074 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -0.3524 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 -0.9661 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9334 1.8845 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 0.6602 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -1.9103 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0581 -2.1900 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 0.2167 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 -0.9106 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1902 0.7002 0.6800 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0825 0.5993 -1.1138 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8426 -0.6971 -0.1735 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9431 0.7100 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 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 14 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 17 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
M ISO 3 53 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1/i1D3
4.3 InChlKey
JERGUCIJOXJXHF-DBAXYKBZSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)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
