3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 94 0 1 0 0 0 0 0999 V2000
-4.7015 -1.1418 -0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2822 -0.6133 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5390 -2.0909 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3414 -0.3053 -2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1190 -1.7229 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 0.3304 -0.1647 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6838 1.5184 0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6447 0.9509 0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5563 -0.2879 0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0801 -0.4744 0.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1464 1.1786 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 -0.9116 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 2.6865 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9354 0.3737 -0.4269 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4795 2.4018 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 -1.0975 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 0.2295 -0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5042 0.1509 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 -0.0601 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4436 -1.9878 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 1.9050 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 1.8651 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 2.1195 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 1.0806 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8502 -1.2509 0.2122 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3090 -0.0197 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 -0.9432 0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8083 -2.2910 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 0.0179 -0.8828 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4722 0.4622 -0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0485 0.2840 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2574 1.2137 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 0.3187 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7959 -0.2738 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8478 1.1598 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 -3.2121 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 -1.5633 -2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 1.0155 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -0.7272 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 -1.8212 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 -0.8898 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 3.6693 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 2.7083 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 -0.0022 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9875 3.1053 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 2.5476 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 -0.8401 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 -2.1684 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -0.1203 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 -0.1933 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -1.0040 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 0.6962 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 -2.5148 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -2.4663 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 2.2606 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 2.7269 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8452 1.0850 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 2.3376 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9986 2.3996 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 3.1579 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 1.6708 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 1.7648 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9218 -1.1955 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0125 1.0203 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 -0.1114 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -0.6328 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 -0.7208 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1319 -3.2911 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 -2.3564 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9494 1.2488 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1418 0.2152 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7774 1.2502 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -0.5002 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3223 0.9640 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8652 1.2879 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2034 2.2074 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2966 -2.5687 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5871 -1.3326 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 0.3301 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -0.2494 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4084 2.0242 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5493 1.5390 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4276 0.5902 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 -4.0428 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 -3.5169 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -2.9890 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0680 -1.7503 -3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9940 -1.5698 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 -2.3854 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
2 33 1 0 0 0 0
3 27 1 0 0 0 0
3 36 1 0 0 0 0
4 29 1 0 0 0 0
4 37 1 0 0 0 0
5 25 1 0 0 0 0
5 77 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 38 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
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
11 23 2 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 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 28 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 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 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
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
30 33 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C32H52O5/c1-27(2)23-11-10-22-21(29(23,5)15-14-24(27)33)13-17-30(6)20(12-16-31(22,30)7)19-18-32(35-9,36-25(19)34-8)26-28(3,4)37-26/h10,19-21,23-26,33H,11-18H2,1-9H3/t19-,20-,21-,23-,24+,25+,26-,29+,30-,31+,32+/m0/s1
4.3 InChlKey
LUGXHMKUSQNWEN-RYZUBBMNSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5OC)(C6C(O6)(C)C)OC)C)C)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@](O[C@H]5OC)([C@@H]6C(O6)(C)C)OC)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
