3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-2.1546 1.0484 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 -2.4100 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 0.6246 2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8925 -1.4279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1193 -0.5751 -2.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 2.3504 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5879 -3.4876 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -0.0086 0.9219 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4216 1.1318 0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8774 0.7019 0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2424 -0.4406 -0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9179 0.7826 0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7600 -0.8819 0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2608 -1.1090 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 -1.6023 -0.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1560 2.2729 1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8255 1.8961 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 2.1363 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 1.4984 0.9591 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6639 0.3690 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -0.5855 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -1.8364 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 -1.6203 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1708 0.1096 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 -2.0384 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 0.4470 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1641 2.7632 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1812 -0.7071 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -1.2269 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 1.8544 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 2.0355 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7872 2.2216 -2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3139 -2.6096 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6360 1.0079 -2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8106 -2.6846 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3716 1.4678 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 0.3474 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 0.0099 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 -0.7322 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 -1.9660 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 -2.2573 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 2.1771 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 3.2500 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6758 2.3418 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 2.6729 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 2.1934 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 3.0206 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4205 1.1064 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 0.1183 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -0.8470 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 -1.4949 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5853 -1.4302 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 -2.8176 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1918 -1.6754 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 -2.6538 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 -1.1254 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 -2.6517 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0330 -2.5433 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3535 1.3290 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -3.1427 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2142 2.5352 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 3.4959 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1025 3.2429 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -1.2570 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -2.0154 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9175 1.1577 -2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 2.9092 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2205 3.1112 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 2.3852 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6461 1.1339 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 0.8614 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2132 0.0960 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1734 -2.6464 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2270 -1.8614 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1311 -3.6293 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 60 1 0 0 0 0
3 24 2 0 0 0 0
4 29 1 0 0 0 0
4 33 1 0 0 0 0
5 28 2 0 0 0 0
6 30 2 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
19 48 1 0 0 0 0
20 26 2 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
4.2 InChl
InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22-,25+,26-,27-,28-/m0/s1
4.3 InChlKey
QRRVOCXLQYLNEC-PPJDWOAVSA-N
4.4 Canonical SMILES
CCCC(=O)OC1(CCC2C1(CC(C3C2CC(C4=CC(=O)CCC34C)C)O)C)C(=O)COC(=O)C
4.5 lsomeric SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)O)C)C(=O)COC(=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
