3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-5.4594 -0.8658 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 1.5435 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 -0.8806 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 0.6488 -0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0939 -0.4541 0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8637 0.6525 -0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2639 -0.7129 -0.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5770 -1.8025 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 1.9003 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 -1.9095 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 1.7857 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -0.0871 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 1.3877 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -0.7530 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -0.3548 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 1.8054 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 0.4441 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 -1.9739 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 0.3913 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 -2.0120 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -0.8298 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 2.0766 1.2996 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.4528 0.4349 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 0.7752 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -0.7823 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 -1.9436 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 -2.6244 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 2.7002 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 2.3006 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 -2.8460 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7990 -2.0110 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 2.7585 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 1.6512 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 1.4807 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 1.8956 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -0.4522 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6142 -1.1517 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 0.5900 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 2.2358 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 2.4718 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 -2.9223 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8305 -2.9756 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6864 -1.8112 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 2.0998 1.8742 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0614 1.4840 1.8357 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6872 3.0994 1.1997 H 1 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
M ISO 4 22 13 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-(trideuterio(113C)methoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1/i2+1D3
4.3 InChlKey
PUEXVLNGOBYUEW-VWXYHFCISA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4OC)O
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])OC1=C(C=CC2=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
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
