3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
4.8377 -1.5964 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 -0.6627 1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 -3.2312 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7268 -2.0850 0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 1.3299 -0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5797 1.3509 0.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3650 -0.0921 -0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7632 -0.2475 -0.9033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5439 0.1917 0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6832 0.9345 -0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6907 2.4382 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.4610 1.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6360 -1.2617 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 2.5344 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -1.1719 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 2.3099 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 0.8386 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8930 2.0029 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 -1.5893 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 1.6064 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 1.2882 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0588 -0.1807 0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5867 -0.3019 -2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 -0.5584 -0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9028 -1.7285 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 1.0844 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 1.9206 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3269 0.2816 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 0.0446 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0053 -0.9143 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 -2.0570 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9575 -1.4631 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0133 -1.4764 2.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 -0.1868 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 0.2824 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 0.8398 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2618 3.4275 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 2.4249 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 0.0704 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -1.3051 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 -2.2212 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 3.4284 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 2.8299 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -1.3668 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 -1.9817 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 3.1139 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 2.5042 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 2.3384 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7407 2.4226 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -2.4418 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3598 -1.6927 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 0.8097 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 2.5425 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 1.7409 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 1.1996 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 2.2066 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 0.4473 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 0.6743 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -0.9508 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 -0.7102 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 -0.6542 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 -1.8394 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -2.6681 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 2.0219 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 0.2801 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 1.1587 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7738 1.9303 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 2.9250 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 1.7405 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9730 1.1657 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 0.5233 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 -0.3492 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5168 1.1032 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1423 -0.4924 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0878 -0.9007 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7708 -0.9950 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 -1.8768 3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8365 -2.1182 3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1913 -0.4648 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 31 1 0 0 0 0
2 24 1 0 0 0 0
2 32 1 0 0 0 0
3 31 2 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
32 33 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C29H46O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h19-23H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1
4.3 InChlKey
CKGAIIJMVWESST-LKJFLBAOSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C5(CCC(=O)O5)C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CCC(=O)O5)C)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
