3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
2.5873 -1.9848 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -2.6634 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1701 -0.1127 -1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 0.7590 0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4499 -0.6036 0.7143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9751 -0.4953 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5323 0.4352 -0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7347 0.2675 0.6767 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2096 1.5835 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -1.4669 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 0.6423 -0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7361 1.7635 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 -0.9671 1.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6646 -1.8748 0.7916 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8138 1.2891 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0283 1.5438 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 -0.6818 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 1.1934 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 -1.7867 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 1.6443 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3057 -0.7163 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 0.7132 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1670 1.2028 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7479 -0.1826 -1.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6767 2.5161 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 0.1115 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9890 -0.5547 -0.6035 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1462 0.4137 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 -1.1733 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5195 -0.2582 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2272 1.6377 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 -2.1942 -2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 -1.0410 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -0.0574 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 -0.1016 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.0762 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 2.5865 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 1.0927 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 -1.2967 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -2.5340 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 2.4491 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 2.2708 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 -0.7231 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 -2.4072 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 1.6261 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4349 1.0274 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 1.7069 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 2.5357 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2522 0.5865 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 2.2148 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 -2.6998 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 1.7165 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 1.3581 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 2.6586 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7022 -1.7324 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7736 -0.1328 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3923 -0.0521 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 1.5166 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5989 1.9337 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4658 1.5413 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4372 -0.8775 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 3.1027 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 3.2041 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 2.2474 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 -2.7456 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 -3.5461 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 0.8768 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.6543 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0050 -1.3839 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4356 0.2247 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9424 0.7779 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1925 -0.3886 -2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1514 -1.6762 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8888 -0.5537 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4770 -1.1508 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2566 0.4249 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 1.3609 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0059 2.3238 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2907 2.2019 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 -2.9454 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 -2.7129 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 -1.7204 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 65 1 0 0 0 0
2 14 1 0 0 0 0
2 66 1 0 0 0 0
3 24 1 0 0 0 0
3 70 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 25 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
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 71 1 0 0 0 0
29 32 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
4.2 InChl
InChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(32)16-23-26-22(11-13-29(23,27)6)28(5)12-10-21(30)14-20(28)15-24(26)31/h15,17-19,21-27,30-32H,7-14,16H2,1-6H3/t18-,19-,21?,22+,23+,24?,25?,26-,27+,28+,29+/m1/s1
4.3 InChlKey
GSNYNPKRIFCZGN-DZBXCDHOSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1C(CC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)O)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1C(C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CCC(C4)O)C)O)C)O)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
