3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-0.6577 -1.8024 2.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 2.8689 0.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 3.0915 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 2.6160 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9332 -1.8767 -2.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7782 -0.9702 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 0.8167 0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1461 0.9985 -0.5196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6816 -0.6125 0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1554 -0.7863 0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1420 -0.1408 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 -1.7251 0.6153 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0873 2.2523 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6598 -1.5552 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 1.8952 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0359 0.2855 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 1.0228 1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5064 1.7568 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6729 0.9746 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 0.2876 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 1.5336 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4549 -0.1533 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -0.6161 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -2.2106 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 -1.5513 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -0.4615 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 -2.5857 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1268 0.7440 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 -0.2409 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8521 -1.7946 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 -0.0040 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1767 -2.0567 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8354 -0.7237 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 -2.7036 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 3.0399 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 -2.1838 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 -1.9407 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 0.6873 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 0.4887 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 2.0715 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 1.9111 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 2.2678 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 1.7584 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.0184 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 1.1541 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 0.4300 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.2037 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 -0.9592 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -3.0087 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -2.5483 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 3.6380 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 -3.6282 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0486 0.2932 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 0.9079 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4219 1.7158 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 -0.4632 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 0.7040 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1737 -1.0375 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 3.3943 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 -2.4877 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 0.9293 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8112 -2.9187 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 50 1 0 0 0 0
2 13 1 0 0 0 0
2 51 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 59 1 0 0 0 0
5 25 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 20 2 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 1 0 0 0 0
16 21 2 0 0 0 0
16 22 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 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9R,10R,11S,14R,15R)-17-(furan-3-yl)-6,11,15-trihydroxy-4,4,8,10,14-pentamethyl-11,12,15,16-tetrahydro-9H-cyclopenta[a]phenanthrene-3,7-dione
4.2 InChl
InChI=1S/C26H30O6/c1-23(2)17(28)6-8-24(3)20-16(27)11-15-14(13-7-9-32-12-13)10-18(29)25(15,4)26(20,5)22(31)19(30)21(23)24/h6-9,12,16,18,20,27,29-30H,10-11H2,1-5H3/t16-,18+,20+,24+,25-,26-/m0/s1
4.3 InChlKey
XXFWAJSCCSMNPP-FTGJQZKBSA-N
4.4 Canonical SMILES
CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2C(CC4=C(CC(C43C)O)C5=COC=C5)O)C)O)C)C
4.5 lsomeric SMILES
C[C@]12C=CC(=O)C(C1=C(C(=O)[C@@]3([C@@H]2[C@H](CC4=C(C[C@H]([C@]43C)O)C5=COC=C5)O)C)O)(C)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
