3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.5588 -0.1828 1.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 0.0582 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -0.7046 1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 0.8811 0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2969 -0.2776 -0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0215 0.8227 -0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6982 -0.5201 0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1692 -0.6560 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6097 0.1334 0.5388 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6453 -1.5896 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -1.7390 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 2.1240 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 2.0044 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 1.6667 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 1.9432 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9750 0.6171 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 -0.3183 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 -1.9064 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 -0.8510 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -0.5642 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -1.9635 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 0.5699 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 3.2218 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 -0.7063 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 -2.0631 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 0.8088 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 0.8833 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7828 -0.4956 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 -2.4606 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 -1.6351 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 -2.6473 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 -1.9140 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 2.4686 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 2.9557 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 2.0203 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 2.9434 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 1.9847 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 2.1628 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 1.9741 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1076 -1.1884 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 -0.3869 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 0.5680 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 -1.9119 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 -2.8299 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -0.8010 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 -0.0883 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -1.8263 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -2.8169 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 -2.0821 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3225 0.2324 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7722 1.4601 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 3.2907 0.9732 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0262 3.2675 -0.6082 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4920 4.1110 -0.4192 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3936 -2.5313 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 -2.3952 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9118 -2.3903 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 22 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
M ISO 3 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1/i1D3
4.3 InChlKey
FRQMUZJSZHZSGN-ZLUPVJNASA-N
4.4 Canonical SMILES
CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)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
