3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
0.0083 1.5804 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9613 -1.0556 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 1.3271 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 -1.9169 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4152 -0.5896 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 1.2327 -0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5834 0.8408 0.6048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6646 0.0957 -0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2383 -0.5380 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7504 -0.4655 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7238 0.4740 0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0902 -1.3116 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 -1.4021 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 0.2219 1.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3886 2.4519 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 1.9835 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8303 1.9899 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9231 1.6066 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 -1.8738 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2739 0.0982 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 0.2460 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 -1.8541 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -0.2134 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 -1.1571 0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9292 0.2863 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 -1.6766 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2322 0.3512 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2168 -0.7320 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 0.7134 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 -1.0887 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 0.2667 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -1.5813 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -2.0750 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4987 -1.1511 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 -2.4506 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 -0.4067 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 2.7828 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 3.3123 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 2.4138 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1791 2.8159 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 2.2933 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 2.4625 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7615 1.6379 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 2.3909 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 -2.5239 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 -2.3429 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 1.0830 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -0.6187 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -0.1847 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 0.6660 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3254 0.9103 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 -1.3649 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 -2.8817 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 0.7981 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 -1.7509 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -0.1611 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 -2.0197 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -2.2468 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 1.3867 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3009 -1.9568 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 54 1 0 0 0 0
2 24 1 0 0 0 0
2 60 1 0 0 0 0
3 25 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 23 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 21 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 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
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8S,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChl
InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19-,21+,22+,23-/m0/s1
4.3 InChlKey
JNTNUSUPTSNMNJ-AGASROOCSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]3[C@@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O
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
