3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.7623 1.4633 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 -1.5052 0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1140 -0.0265 -0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 0.7962 -0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7773 -0.5467 0.2417 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3022 -0.6754 -0.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4975 0.4627 0.5645 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8348 0.5799 0.2537 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6363 1.9261 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7755 -1.5869 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1408 -0.8804 -0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1166 1.8552 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 -2.0250 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 1.0422 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 0.3400 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 -2.1440 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -0.9067 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.4361 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 -1.0124 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 1.3151 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7754 0.0923 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -0.5949 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -0.5812 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 0.3151 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 0.7021 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 1.8633 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 2.9052 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -1.8297 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -2.5148 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 -0.9422 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.1406 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 2.6203 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3010 -2.8568 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 -2.1225 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 0.2808 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 1.0580 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 2.0107 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 -2.3479 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 -3.0042 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 2.3689 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 -2.4278 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 2.4068 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3661 -1.9720 -0.5709 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8739 2.1825 0.3783 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3141 -0.9447 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 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
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
M ISO 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
4.2 InChl
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3D,8D
4.3 InChlKey
PROQIPRRNZUXQM-JOFMCETISA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C)C(=C1O)[2H]
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
