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
-4.6450 0.7942 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2905 0.2359 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 0.3881 -0.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5706 -0.7829 0.1546 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0677 -0.8650 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7397 0.1382 -0.2149 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6078 0.4539 0.3605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6100 1.7002 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 -1.9829 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0773 1.6970 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8715 -1.4032 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 -2.0495 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 0.3188 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 0.3954 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0524 -2.1632 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -0.8476 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 0.5683 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 1.5679 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -0.8859 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 1.5155 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 0.2891 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 0.9176 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -0.6269 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -0.9928 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 0.5296 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 2.5584 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 1.8642 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4058 -2.7541 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 -2.4473 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 2.6126 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 1.7770 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 -1.8217 0.4483 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3019 -1.6980 -1.2890 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0821 -2.9896 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 -1.9170 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 1.1753 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 0.3380 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 -0.5846 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 -2.5862 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 -2.8658 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 0.4413 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4398 2.5483 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 -1.8481 -0.0530 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8614 2.4398 0.0276 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5860 1.2274 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5675 -0.6954 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 41 1 0 0 0 0
2 21 1 0 0 0 0
2 46 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 17 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 11 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 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 22 3 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 45 1 0 0 0 0
M ISO 4 32 2 33 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-2,4,16,16-tetradeuterio-17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1/i5D,11D2,12D
4.3 InChlKey
BFPYWIDHMRZLRN-LJEVPYBISA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC([C@]4(C#C)O)([2H])[2H])C)C(=C1O)[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
