3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-3.0174 -1.7370 -2.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 -3.5258 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 2.8120 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 -1.7974 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2471 -0.3272 0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -0.1898 -0.9080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6819 -0.8219 0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5501 -1.0539 -1.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3132 -1.2498 0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9689 0.0203 0.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6999 -0.2046 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 -0.7122 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 -1.4846 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 0.1370 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 -0.0788 0.6696 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4876 -0.5942 -2.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5977 1.3165 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 -2.3273 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 -0.5014 0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0034 0.5643 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 -0.4706 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 0.2848 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0930 -2.5453 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 1.5600 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 0.7311 2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 1.9406 1.2828 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4812 0.0983 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -0.1891 2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 2.8682 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5024 0.9325 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -0.3743 0.5012 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0398 0.2488 -0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1629 1.7587 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2913 2.4150 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1820 2.4973 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 -2.0498 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 1.0312 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4177 0.5127 -2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -1.1927 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 0.3297 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 -1.1479 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 -2.5426 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8503 -1.2667 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 -0.5838 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 1.1444 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7149 0.7109 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -0.0618 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2804 1.9684 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2684 1.6965 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 1.5131 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -2.4844 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 -2.9679 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 -2.7407 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -1.5843 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9530 -0.9832 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -1.1850 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1648 0.7368 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 -2.5662 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2228 0.4291 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 1.0380 3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 2.5033 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -0.1774 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 1.1925 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 0.8795 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -0.7464 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1649 -0.4781 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 -1.4186 -3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 3.6084 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 2.7020 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 3.3222 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3347 1.6122 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6932 -0.0027 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5431 0.7045 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9318 -0.1107 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1385 3.0393 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9875 -0.0800 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 -2.1510 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9883 0.0352 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 2.2553 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1437 2.0012 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4457 3.4964 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0993 2.0393 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2785 3.5774 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 67 1 0 0 0 0
2 23 2 0 0 0 0
3 26 1 0 0 0 0
3 75 1 0 0 0 0
4 31 1 0 0 0 0
4 77 1 0 0 0 0
5 32 1 0 0 0 0
5 78 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 54 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-17-[(2R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C30H48O5/c1-17(2)25(35)22(32)14-18(3)19-10-11-29(7)26-23(33)15-21-20(8-9-24(34)27(21,4)5)30(26,16-31)13-12-28(19,29)6/h15-16,18-20,22-26,32-35H,1,8-14H2,2-7H3/t18-,19-,20-,22?,23+,24+,25?,26+,28-,29+,30-/m1/s1
4.3 InChlKey
RUCKJTASGDJGBO-GURYYEPBSA-N
4.4 Canonical SMILES
CC(CC(C(C(=C)C)O)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](CC(C(C(=C)C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=O)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
