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
6.2842 -0.3559 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 -1.3433 -1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 0.0880 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5247 1.2793 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5398 -0.3043 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7713 0.4896 -0.1154 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0561 -0.5190 0.2890 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8501 -1.2326 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 1.0620 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -1.4555 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 1.5597 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 1.1619 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 -0.0019 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 0.8009 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7090 -1.5112 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 2.0935 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 -1.1024 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7224 -0.6555 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 0.7346 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 -1.6116 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2101 1.9840 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -0.2378 -0.7576 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6696 -0.9225 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 2.1537 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -0.3221 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 1.2500 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 -1.2469 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4361 -2.0858 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0502 -2.3966 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 -1.5967 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 0.9722 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 2.6146 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 2.0501 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 0.5259 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 -0.8993 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 0.8671 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5421 -0.0334 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 -1.2007 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -2.5132 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 3.0808 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -1.1320 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 -0.5044 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -2.1337 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 1.7244 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7072 0.4371 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 -2.2843 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 -2.0680 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 2.9132 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 0.1501 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 -1.5725 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 -1.4210 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1155 0.0125 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6687 0.5295 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 53 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
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/h4-5,15,17-19,23H,6-12H2,1-3H3/t15-,17?,18?,19?,20-,21+/m0/s1
4.3 InChlKey
QTVNPWWLYMFLEI-IOHSXPNESA-N
4.4 Canonical SMILES
CC(=O)C1CCC2[C@@]1(CCC3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
4.5 lsomeric SMILES
-
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
