3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
0.6083 -1.7208 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 -0.8557 1.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 -2.0777 -1.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 1.3185 -1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 2.7947 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8894 1.1407 -0.7001 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0906 1.5756 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6578 -0.0277 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 -1.0416 -0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0512 0.3097 -0.4754 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3393 -0.8782 -0.8232 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8849 0.4675 -0.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4103 -0.2071 -0.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4569 0.5401 -0.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5853 1.0902 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 -1.8188 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0782 0.7954 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 -0.7434 0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1074 -2.1367 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 -1.4054 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 -2.0154 -0.2763 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5241 0.8088 -0.5401 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1415 1.1744 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 -0.6699 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9938 1.7898 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 0.7811 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0111 0.5370 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4808 1.8394 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 0.1497 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3995 1.9806 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -0.3969 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5270 -0.8850 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1996 0.8635 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5094 -0.3242 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7165 -1.9989 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9487 -0.7533 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -0.7984 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6275 1.2881 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 -0.6066 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 0.8633 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 2.1695 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1016 -2.9043 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -1.5351 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 1.6571 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 -0.0406 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 -2.9788 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 -2.4037 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0171 -2.2382 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 -1.1854 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 -2.8949 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3482 0.7125 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1663 1.3149 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 2.1856 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0859 -0.6364 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9611 -1.5708 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 1.7895 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0230 0.7111 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 0.0888 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -2.6780 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1049 0.5806 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6512 0.4161 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0090 2.0966 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6616 2.6471 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 -0.6391 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 2.6083 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 1.6627 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6001 2.6668 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 -1.6610 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 -2.9080 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 0.6924 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 0.3518 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -1.2351 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2289 -2.9111 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7666 -2.2309 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -1.7243 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0538 -1.8236 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4107 -0.5768 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5824 -0.3269 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 18 1 0 0 0 0
2 68 1 0 0 0 0
3 21 1 0 0 0 0
3 69 1 0 0 0 0
4 22 1 0 0 0 0
4 70 1 0 0 0 0
5 25 2 0 0 0 0
6 29 1 0 0 0 0
6 33 1 0 0 0 0
7 33 2 0 0 0 0
8 36 1 0 0 0 0
8 78 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
26 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 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-5-(hydroxymethyl)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9R,10R,13R,14R,17S)-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3/t17-,18-,19+,21-,22-,24-,25+,26-,27-,28+/m1/s1
4.3 InChlKey
AYSGOPOJGPEGSU-ODBLMDAOSA-N
4.4 Canonical SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)CCC5)C)O)O)C)O)O)CO
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
