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
5.5596 -0.4589 0.5729 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 -1.4679 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6866 0.4697 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8860 0.4415 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 -0.6013 1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9957 -1.6396 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 0.6341 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6980 -0.7465 0.3541 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7327 0.8283 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9695 -0.2457 -0.7619 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0218 -1.8118 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 1.6120 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -1.6778 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2441 2.2177 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1910 -0.5580 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5762 0.9105 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 -1.0239 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 -0.0641 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2255 2.3823 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 1.1940 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 -1.1121 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 1.3557 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 -0.9353 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 0.2970 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 0.6848 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 0.6997 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -0.0613 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 -1.7267 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 -2.8169 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2095 2.5921 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 1.7665 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 -1.9964 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -2.3919 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 3.0055 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 2.3562 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2765 1.0985 1.0346 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0092 1.2030 -0.7429 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4319 -1.0279 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8987 -2.0054 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 -0.2940 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3001 2.5438 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6144 3.2812 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -2.0864 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 2.3193 0.0385 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4569 -1.7701 -1.1480 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5361 0.0356 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
2 15 2 0 0 0 0
3 24 1 0 0 0 0
4 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
M ISO 4 36 2 37 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1/i3D,7D2,10D
4.3 InChlKey
JKKFKPJIXZFSSB-QSPUTOQOSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(C4=O)([2H])[2H])C)C(=C1OS(=O)(=O)O)[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
