3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.3819 -1.0784 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 0.4527 -1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1724 1.9450 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 -0.7202 0.1891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1596 -1.6697 -0.3389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5615 -1.2186 0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8316 0.1884 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1808 -1.4691 -0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7108 0.6613 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -3.0507 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 1.1920 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.9514 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6504 -2.1844 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 -0.5798 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 0.6606 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -1.7535 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 -0.2728 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 2.0199 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5822 0.1745 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1076 -0.0958 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 2.4496 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 1.5279 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 0.2047 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2154 1.2776 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4481 1.5977 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2898 2.6926 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 -1.6605 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 -1.1608 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 0.0851 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 -1.3654 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 1.3838 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 0.6073 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 -3.8427 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -3.2833 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8068 1.4744 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 2.1190 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -3.3091 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 -3.5781 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 -3.2089 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 -2.2020 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -1.5342 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0575 -0.1789 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 0.1043 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 -2.0225 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 -2.3151 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 2.7738 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3574 -0.5496 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 3.5079 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0384 0.5413 1.4864 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9270 -0.7224 0.5926 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5251 0.9409 -1.1667 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6222 2.1891 -0.3153 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.7263 1.1714 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 1.9192 1.6767 H 1 0 0 0 0 0 0 0 0 0 0 0
8.0600 0.6964 0.7966 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7156 3.6188 -0.0649 H 1 0 0 0 0 0 0 0 0 0 0 0
9.1669 2.9045 0.6585 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6396 2.3917 -0.9537 H 1 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 53 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 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 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 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
M ISO 8 49 2 50 2 51 2 52 2 54 2 55 2 56 2 57 2
M ISO 1 58 2
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
4.2 InChl
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1/i1D3,3D2,4D2,5D2
4.3 InChlKey
RSEPBGGWRJCQGY-NLDCXAQVSA-N
4.4 Canonical SMILES
CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)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
