3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 70 0 1 0 0 0 0 0999 V2000
-3.2561 -0.1696 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 -4.1429 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 0.6832 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4401 2.1202 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 2.8250 0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 0.3872 -0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -1.1275 -1.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7212 0.0500 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0513 0.8115 0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5773 -1.8371 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -2.2224 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 -0.6260 -2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -2.3764 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 -0.1055 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 2.0453 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 1.0234 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 -1.8812 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 -0.9309 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 -3.1052 -0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3715 -0.6460 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 2.7904 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 1.2340 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7392 -3.7029 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 3.5113 2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 -4.6806 1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 -3.3617 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9709 1.0013 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 1.5611 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 2.6605 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9274 2.6970 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7722 3.8778 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6787 1.6366 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 -0.3846 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 1.1603 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 -2.6555 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 -1.1601 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6582 -2.5365 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 -3.1225 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 0.0259 -3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 -0.0717 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 -1.4691 -3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 -3.1056 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 -1.6034 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1846 2.7708 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 1.7463 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 1.5923 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -2.5009 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 -2.4043 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8011 -0.7772 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8809 -1.3405 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6488 0.7366 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 4.2178 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 4.0655 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 2.7864 3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0858 -4.5857 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 -4.1845 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -5.4925 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 -5.1368 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -2.6529 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 -3.7819 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4259 0.9160 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4847 0.3460 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0713 2.0347 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 3.5009 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6103 3.5478 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2065 4.6206 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1735 4.3785 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 0.9131 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2869 2.0961 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3474 1.0942 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 55 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 22 2 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 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
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-2-[(1S,2S,7S)-2-[(3S)-3-hydroxy-4-methylpent-4-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C26H38O6/c1-17(2)14-24(29)32-13-10-22-21(15-19(5)27)25(30)20(16-31-7)8-11-26(22,6)12-9-23(28)18(3)4/h8,10,13-14,21-23,28H,3,9,11-12,15-16H2,1-2,4-7H3/b13-10+/t21-,22-,23-,26+/m0/s1
4.3 InChlKey
CZICNTPMRXWHHG-XRYAUTQGSA-N
4.4 Canonical SMILES
CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CC[C@@H](C(=C)C)O)COC)CC(=O)C)C
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
