3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-3.8141 0.2737 2.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 2.3769 -0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5155 -1.0625 0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 1.0060 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2880 0.9618 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0226 -0.0043 -0.8506 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8112 -0.4782 0.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3682 -0.5967 -0.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4497 0.3451 -0.3622 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0750 0.5125 0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5432 -1.4147 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 -1.5719 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 2.0327 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 2.3179 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 1.9354 0.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4484 1.8908 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -1.9852 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6098 0.4125 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 0.2051 -2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 -0.2157 -1.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6980 -0.4845 -1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -2.1026 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1163 -0.9704 1.0019 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9866 0.1829 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 -1.7445 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 -0.2496 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 0.2008 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7986 -0.2620 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0862 0.2811 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8461 -1.7926 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 0.7425 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 1.1867 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6337 -0.6415 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -0.0221 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -1.6326 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -2.1958 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 -1.5759 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 -2.5615 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 3.0267 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 1.9395 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 2.8314 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 3.0069 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 2.6432 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 2.2443 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 2.3402 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5431 -2.1765 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -2.7913 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 0.6551 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0805 1.1572 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 -0.5671 -2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 0.1636 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 1.1722 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.1703 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -1.3743 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 -0.4001 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 0.3731 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -3.0639 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7674 -2.1394 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9747 -1.1106 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 0.9824 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 1.2695 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -0.2585 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 -2.1807 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8071 -2.0678 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -2.1927 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 3.2896 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 0.1882 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0980 -1.3356 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 -0.3448 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5943 -0.1421 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5444 1.2979 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7614 0.1079 -0.3592 H 1 0 0 0 0 0 0 0 0 0 0 0
9.0769 1.3760 1.3023 H 1 0 0 0 0 0 0 0 0 0 0 0
9.9627 -0.0412 0.7196 H 1 0 0 0 0 0 0 0 0 0 0 0
9.2065 -0.0662 2.3233 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0152 -2.2094 0.0607 H 1 0 0 0 0 0 0 0 0 0 0 0
8.7700 -2.1389 0.1614 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8110 -2.2158 1.6474 H 1 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 60 1 0 0 0 0
2 15 1 0 0 0 0
2 66 1 0 0 0 0
3 23 1 0 0 0 0
3 69 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 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 33 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 34 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 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 24 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 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 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 72 1 0 0 0 0
29 73 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
M ISO 7 72 2 73 2 74 2 75 2 76 2 77 2 78 2
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-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/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1/i1D3,2D3,17D
4.3 InChlKey
YMMFNKXZULYSOQ-UCHKBJBUSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(CCC[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([2H])([2H])[2H]
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
