3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
6.6352 0.8591 -0.6007 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 1.2345 0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 0.3665 1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -0.2898 -0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0777 1.6923 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0305 0.0613 -0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6277 1.2504 -1.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4782 1.8605 0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2024 1.2419 0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 0.2026 0.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5376 0.3372 0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7580 -0.8841 0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2752 -1.0122 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1396 -1.0103 0.9300 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8298 0.4018 0.9996 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0072 -2.2166 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -2.0617 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 -0.6568 -1.2360 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5467 1.5621 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 0.9320 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8856 1.4636 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 0.3833 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 -2.0076 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 0.8670 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -1.5900 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 -1.5809 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -1.5342 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2444 -0.1631 -1.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6515 -0.1114 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 -1.0287 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 1.1837 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9083 -0.5945 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1241 0.8421 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -0.0949 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 -0.5661 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 -2.9591 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 -2.6343 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -3.0372 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0337 -1.8039 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 -1.5380 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 1.9869 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 2.2789 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 0.6406 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4942 2.0275 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 2.4473 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 1.2577 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 1.1827 -2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 -0.1223 -3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 -2.1651 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 -2.9981 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 1.0892 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 1.8047 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 -2.5271 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 -1.8068 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6018 -0.9072 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5269 -2.5998 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -1.6396 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -0.9746 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 -2.2688 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 -1.5097 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4298 0.1631 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 0.9409 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 1.2459 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -2.0853 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 2.0091 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7272 -1.2786 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8491 0.6062 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
2 11 1 0 0 0 0
2 62 1 0 0 0 0
3 15 1 0 0 0 0
3 63 1 0 0 0 0
4 28 1 0 0 0 0
5 31 1 0 0 0 0
5 33 1 0 0 0 0
6 67 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
16 17 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
18 22 1 0 0 0 0
18 29 1 0 0 0 0
18 40 1 0 0 0 0
19 21 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
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 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
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 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
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C24H34O8S/c1-21-9-5-16(32-33(28,29)30)13-23(21,26)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)27)15-3-4-20(25)31-14-15/h3-4,14,16-19,26-27H,5-13H2,1-2H3,(H,28,29,30)/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1
4.3 InChlKey
RNRSYDQILACYBK-ZBDZJSKLSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OS(=O)(=O)O
4.5 lsomeric SMILES
-
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
