3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.8823 2.2236 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3691 1.7313 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8845 0.5404 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5269 0.3950 0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 0.0211 -0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0260 -1.1152 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3754 -1.0574 -0.4541 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0375 0.2785 0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2387 -0.3487 0.4344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8807 -2.3641 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 0.3666 -0.4114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3040 -1.8906 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1741 1.5016 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 1.3261 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 0.0626 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 0.3165 -0.0334 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2439 -2.2329 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2853 -0.8675 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 1.6423 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 0.4082 -1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 -2.1246 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 1.6871 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7079 -0.0856 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -0.8332 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 0.4190 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 -1.0005 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 -1.0713 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 0.2522 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0864 -0.0844 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 -3.1809 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8350 -2.7319 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -2.2249 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 -2.3251 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 1.6908 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 2.4002 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 -0.8347 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 0.1655 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 0.9281 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 0.0808 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -3.2217 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 1.6978 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7698 2.5451 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 1.3176 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 -0.4480 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 0.3903 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 -3.0242 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 2.5248 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 1.8426 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8739 -1.1664 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5695 0.2504 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -1.7166 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 1.9614 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6187 0.2706 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 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 23 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 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
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17S)-17-[(1S)-1,2-dihydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
4.2 InChl
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1
4.3 InChlKey
NCBLKWGLSQARQJ-BJSXQCTJSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1C=CC3C2CC(=O)C4(C3CCC4C(CO)O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3CC[C@@H]4[C@@H](CO)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
