3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-5.0838 -1.3833 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 -2.1585 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 0.3645 0.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 0.6495 -0.3125 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8306 -0.6501 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8032 0.8530 0.0731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0266 -0.3274 -0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0847 -1.8229 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3056 1.7084 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -1.7025 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 2.1728 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 -0.4702 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 0.9991 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8119 -0.7385 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 -0.1510 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 2.3663 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0524 1.1328 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 -1.2406 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 1.2849 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 -1.0740 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 0.1877 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 0.5642 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 0.8577 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 -0.2762 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -1.8660 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4426 -2.7752 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1988 2.6190 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 1.9941 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -1.8989 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 -2.5077 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 3.0238 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 2.1745 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4207 1.2968 0.4212 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9364 1.1735 -1.3086 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8006 -0.7184 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 -1.6740 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 0.0717 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1332 2.6640 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 3.1901 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 -2.2365 -0.5314 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8335 2.2750 0.4314 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0656 -2.9500 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7928 1.3066 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 42 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 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 1 0 0 0 0
15 18 2 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 2 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
M ISO 4 33 2 34 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-1,4,16,16-tetradeuterio-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1/i5D2,8D,9D
4.3 InChlKey
SWINWPBPEKHUOD-PJZZMCTGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O
4.5 lsomeric SMILES
[2H]C1=C2CC[C@@H]3[C@@H](C2=C(C(=C1O)O)[2H])CC[C@]4([C@H]3CC(C4=O)([2H])[2H])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
