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
-0.0540 1.5058 -1.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 -1.0908 -2.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0872 -0.3706 -0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8152 0.8319 1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 2.0575 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 -1.0663 0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4238 -1.0941 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8634 0.0008 0.0987 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1195 0.3111 -0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5327 0.3282 -0.7829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1531 1.4705 -0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2167 1.3839 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 -0.2739 1.0240 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7308 -2.3279 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -2.2410 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -1.8123 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 -0.8217 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -2.1948 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 1.6692 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 -0.1901 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 0.1126 -2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3665 0.2767 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 1.8441 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 -0.6613 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 0.6905 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7362 1.6622 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 -0.8195 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 -1.2872 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 0.4470 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6063 2.4273 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 1.6099 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 2.1560 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 0.1374 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 -3.0511 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 -2.8365 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -3.2078 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -2.2020 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8960 -2.2948 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2672 -2.0874 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 -2.4366 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 -2.9724 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 2.5274 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 1.7103 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 0.5559 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 1.0184 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 -0.1347 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -0.6953 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 1.8964 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 2.7722 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8976 -1.5038 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 2.2762 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9864 2.3813 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 1.6691 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6604 1.4637 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 51 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 54 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 12 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 22 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
4.2 InChl
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
4.3 InChlKey
PQSUYGKTWSAVDQ-ZVIOFETBSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 牛肾 |
Ox Kidney |
Bos taurus domesticus, Bubalus bubalis |
| 紫河车 |
Human Placenta |
Homo sapiens |
7. 相关靶点
8. 相关疾病
