3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
8.6542 -0.6538 0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 2.9342 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 -0.5702 -1.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 1.3167 -1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0478 1.7552 2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0118 0.1839 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -0.7011 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7646 0.5361 -0.7566 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4257 -0.4894 -0.7250 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3265 -0.6363 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1929 0.5540 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 1.6593 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 -1.9750 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 -0.6037 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 0.6626 0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6347 1.0359 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -1.9674 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6170 0.7443 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -1.2959 -0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0542 -0.7136 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 -1.8579 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 0.5440 -2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 1.8988 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 1.8724 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 -0.5776 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5977 -1.8292 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -0.7625 2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 -0.6927 -0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0218 1.0584 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1967 1.9048 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -2.7411 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0695 -1.5490 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3482 -0.7709 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 0.4854 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7010 -0.0420 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0994 0.4872 -3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8484 0.1874 2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0400 0.6088 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 -0.7230 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 1.9845 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 2.5501 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 -2.0968 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2682 -2.8765 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 0.6471 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 1.3224 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 1.4416 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 -2.5363 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 -2.5332 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 -1.3339 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 0.0694 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 -1.6747 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 -0.5711 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0123 -1.9069 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6969 -2.7938 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 0.5047 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -0.2877 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 1.4668 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 2.8068 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 2.0001 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2319 -0.6082 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -1.9205 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0792 -2.7169 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -0.8340 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -1.6714 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 0.0758 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 0.2894 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0890 1.3040 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8662 0.2179 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4804 1.9218 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2928 1.9018 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 2.8859 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8886 1.8162 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 -2.7835 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 -3.2805 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 -3.3346 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 -1.9642 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3129 -2.4005 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0195 -1.4641 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0385 -0.8489 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5895 -0.4340 -3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 0.5871 -4.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 1.3370 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5749 1.2446 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9168 -0.3838 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3943 -0.1013 3.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9221 2.1993 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 78 1 0 0 0 0
2 24 2 0 0 0 0
3 28 1 0 0 0 0
3 34 1 0 0 0 0
4 34 2 0 0 0 0
5 38 1 0 0 0 0
5 86 1 0 0 0 0
6 38 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 28 1 0 0 0 0
19 31 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 35 2 0 0 0 0
33 79 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,5S,6S)-5-acetyloxy-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C32H48O6/c1-18(28(36)37)9-10-24(38-20(3)33)19(2)21-11-16-32(8)27-22(12-15-31(21,32)7)30(6)14-13-26(35)29(4,5)25(30)17-23(27)34/h9,19,21,24-26,35H,10-17H2,1-8H3,(H,36,37)/b18-9+/t19-,21+,24-,25-,26-,30+,31+,32-/m0/s1
4.3 InChlKey
YENKFKJTSHOLIL-NVKZTUEZSA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)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
