3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
7.2797 1.5995 -1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 -3.7244 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4412 -3.8006 0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2498 -1.2508 -1.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4184 0.9838 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0992 0.1493 0.5280 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6163 0.0750 0.6765 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4961 1.3508 -0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7810 0.4755 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 1.0034 -0.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7461 0.2237 0.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3891 -1.1983 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 1.0454 -0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1498 -1.1737 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 1.9633 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -1.2898 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 0.2516 -0.4974 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8102 2.3162 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7845 2.2178 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 1.6664 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 0.2592 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 0.9126 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 1.3975 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 -0.0726 0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6733 -1.8480 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 0.0403 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0737 0.9755 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 -1.4595 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 2.0388 1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 -3.2163 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9113 -0.3419 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1866 -0.1695 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5033 -0.1293 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7121 -1.3734 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7312 0.1027 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 2.1354 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 1.5058 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 -0.2204 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 -1.8451 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 -1.7229 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 0.6054 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4823 -1.8616 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 -1.6201 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 2.8695 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 1.2703 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -2.0206 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 -1.2087 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1534 -0.4738 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 2.8766 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 2.9936 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 2.6936 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 2.9961 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 2.3488 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 1.6159 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -0.5882 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -0.1188 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 0.9350 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 0.3457 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 1.0171 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 1.9157 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 0.6566 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 -1.9245 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4446 -1.2423 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7719 1.0660 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5656 -0.6029 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8997 1.2659 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 -0.1097 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -2.2201 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 -1.7835 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -1.4807 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7086 2.3713 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5374 2.2755 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9586 0.2811 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8573 -1.3896 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1393 1.2912 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1140 0.7658 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1204 -4.6081 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5242 -1.1375 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7518 -2.2855 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6467 -1.3013 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9157 -1.4803 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6385 0.2191 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8884 -0.7241 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6232 1.0291 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2437 1.0223 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 75 1 0 0 0 0
2 30 1 0 0 0 0
2 77 1 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 78 1 0 0 0 0
5 33 1 0 0 0 0
5 85 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 25 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
25 30 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 31 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
4.2 InChl
InChI=1S/C30H50O5/c1-19(7-10-24(32)26(3,4)35)21-11-13-28(6)23-9-8-22(20(2)17-31)29(14-12-25(33)34)18-30(23,29)16-15-27(21,28)5/h19,21-24,31-32,35H,2,7-18H2,1,3-6H3,(H,33,34)/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
NFSDEMPRAKPPFK-HIGWZERASA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)CO)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)CO)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
