3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.2617 -0.0715 -1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 -2.0018 1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 2.3026 1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 -1.6329 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3429 -0.4272 -1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 -0.5973 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -0.1827 0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0851 0.9825 -0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3297 0.9236 0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0092 -0.4130 -0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3114 0.2318 -0.5858 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5118 -0.5290 0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3428 -1.4903 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 -1.6613 0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9424 2.2191 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 1.7649 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 2.1253 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 -0.2270 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2695 0.7595 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 2.0778 0.2867 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1587 -1.7409 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6505 -0.7473 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5269 -0.4846 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 -1.7640 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 0.7740 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2458 -0.4742 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8302 0.2838 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 0.9258 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2747 0.9720 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -0.3539 -1.2623 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3132 -1.5110 -1.4620 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9430 -2.3507 -0.0482 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5339 -2.5230 -0.4120 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6404 3.0669 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 2.5374 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 2.0805 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 2.2639 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 3.0524 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 2.1571 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8855 0.5741 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 -0.1263 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 -1.1752 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1501 2.9128 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 -1.7157 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7726 -2.6870 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 -1.7860 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -0.1137 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 -0.5258 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 -1.0374 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 -2.5885 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 -1.9105 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 -2.8122 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 1.7016 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2051 3.1719 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 0.9594 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9539 0.8473 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7312 -0.0579 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 49 1 0 0 0 0
2 14 1 0 0 0 0
2 52 1 0 0 0 0
3 20 1 0 0 0 0
3 54 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
M ISO 4 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1/i9D2,16D,18D
4.3 InChlKey
GNFTWPCIRXSCQF-CNXOBPSJSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
4.5 lsomeric SMILES
[2H][C@]12[C@@H](C[C@H](C3=CC(=O)CC[C@@]31C)O)[C@@H]4CC[C@@]([C@]4(C([C@]2([2H])O)([2H])[2H])C)(C(=O)CO)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
