3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
0.4641 -3.8519 -1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -4.0568 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5076 0.6369 1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 3.5634 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 1.9271 -1.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5707 -2.0928 0.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0630 -1.7428 0.1370 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4687 -2.8533 -1.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7261 -3.0351 -0.3551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8503 -3.4786 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -0.8785 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 -1.3019 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -1.2933 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 -0.0858 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9692 -1.0151 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 -0.5268 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5055 0.1801 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 0.6625 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 1.3786 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 0.2208 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 1.9103 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 3.0951 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2822 0.1414 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3164 -0.1092 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6144 -0.2675 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6485 -0.5182 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 2.7785 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2974 -0.5974 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 3.3469 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 3.6277 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0450 4.2359 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2977 -2.7620 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2791 -0.9437 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -2.1872 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 -2.8822 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -4.5674 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 -3.0601 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 -0.3137 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 -0.2045 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -0.4496 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2899 -2.0915 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -1.8288 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -1.9764 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -4.3354 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 -4.8473 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5652 0.5937 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 -1.8324 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 -1.2142 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 -1.0827 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5841 0.2987 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 1.2078 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9940 1.3823 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 0.0404 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 2.1704 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 1.1940 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 2.2062 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 1.0950 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 3.4046 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 3.9555 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 0.3939 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8210 -0.0533 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1195 -0.3298 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1804 -0.7758 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3345 -0.9162 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 2.2989 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 2.9653 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 3.4822 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 4.6534 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 4.0064 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 4.1068 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 5.2912 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 44 1 0 0 0 0
2 9 1 0 0 0 0
2 45 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
24 26 2 0 0 0 0
24 61 1 0 0 0 0
25 28 2 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
4.2 InChl
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22-,23-,24+,25-/m1/s1
4.3 InChlKey
GGXICVAJURFBLW-SCTZCWPJSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O
4.5 lsomeric SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@@H](CCC2=CC=CC=C2)O)O)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
