3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
1.9342 -3.3434 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 1.2070 1.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 -0.0457 -0.9003 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0341 -1.0292 -0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5412 -1.0105 -0.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0778 0.4420 -0.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2024 -0.3452 -0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2831 1.3739 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -2.3313 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 0.5858 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2256 1.5069 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 -1.8835 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 -2.0110 0.5033 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3693 0.2010 -1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6923 -0.3276 -2.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 -0.5143 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 -1.9145 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 1.9861 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 0.4580 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 -0.1455 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2407 1.7229 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 2.1120 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 -0.3038 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1025 1.0300 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9038 0.3552 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2407 -0.0427 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5108 0.4098 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5315 1.9380 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7914 -0.0804 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -0.7149 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 -1.2972 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 0.6438 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 0.0689 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4859 1.6415 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 2.1331 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 -2.9801 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 -2.8968 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4112 1.4563 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 2.5124 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 -2.3643 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -2.1882 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 -1.8332 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3700 -0.2310 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -1.3010 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 -0.3217 -2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 0.4278 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 -2.2705 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -2.6191 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 2.1956 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7478 2.7744 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 1.3116 -2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 -0.4477 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0569 0.4170 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5235 0.2816 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -1.2318 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 2.1640 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 1.9976 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 2.2086 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 3.0843 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1163 2.0458 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -1.1094 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 -3.9422 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7851 1.4425 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -0.0682 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2624 0.3472 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2644 -1.1366 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5072 -0.0063 -0.2344 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4625 2.4050 1.6662 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4611 2.2805 0.2099 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7086 2.3127 0.0618 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.8785 0.3147 2.4732 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.6765 0.2329 0.8918 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.8015 -1.1737 1.5151 H 1 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 62 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 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
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 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 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
25 26 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 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 29 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
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
M ISO 7 67 2 68 2 69 2 70 2 71 2 72 2 73 2
4. 国际命名与标识
4.1 IUPAC Name
(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24+,25+,26+,27-/m1/s1/i1D3,2D3,17D
4.3 InChlKey
IOIZWEJGGCZDOL-QGKJYSNLSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)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]2[C@H](CC4=CC(=O)CC[C@]34C)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
