3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-4.8213 0.3935 1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 2.2992 -1.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0983 -0.9830 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 0.9769 0.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5890 -0.0884 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7692 0.9194 -0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3842 -0.4951 0.2674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8375 -0.6225 -0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8552 0.2870 0.9047 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7175 0.5428 0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0049 -1.4703 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -1.6354 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 2.0426 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 2.2711 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1199 1.9412 0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8693 1.8331 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4894 -1.9749 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 0.0222 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 0.4421 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 -0.3290 0.4415 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7753 -0.6069 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 -2.0895 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8039 -0.9090 0.1521 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3284 0.1735 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -1.8578 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7120 -0.4343 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 -0.1361 -0.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6693 -0.8885 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4305 1.3918 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5201 -2.4079 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8181 -0.3956 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9507 1.7876 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 0.7819 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 1.0761 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4846 -0.5893 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -0.0061 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 -1.6181 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -2.2946 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 -1.7083 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 -2.5976 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6903 2.0205 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 3.0120 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 3.0135 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 2.7252 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 2.7014 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 2.2248 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 2.2406 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4159 -2.1009 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 -2.8206 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -0.7861 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 -0.0376 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 0.9651 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2753 0.6132 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7856 1.2311 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 -0.0100 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1796 0.2165 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3294 -1.5309 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -0.5317 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 -2.1923 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3820 -3.0192 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 -0.9803 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 1.1355 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 1.2648 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0879 -0.0627 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 -2.2224 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 -2.2374 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 -2.3386 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 2.4143 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6813 -1.5082 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3916 -0.0295 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6206 -0.2371 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 -0.5242 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9650 -0.7180 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 1.8433 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0521 1.8552 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6598 -2.7762 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4030 -2.7100 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4119 -2.9156 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7401 -0.9395 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6069 -0.5495 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0240 0.6666 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 2.8713 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 1.3045 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0040 1.5217 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 62 1 0 0 0 0
2 15 1 0 0 0 0
2 68 1 0 0 0 0
3 23 1 0 0 0 0
3 71 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 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 22 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 73 1 0 0 0 0
29 32 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
4.2 InChl
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
4.3 InChlKey
VGSSUFQMXBFFTM-METNKUIYSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(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
