3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
2.3461 -0.9825 -1.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 -0.5426 2.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 0.7900 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 -2.8153 1.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -1.1412 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 2.5142 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 2.9301 -1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8036 2.8506 -1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -1.8197 0.7805 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1940 -1.8273 -0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9008 -0.3725 1.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5243 0.2751 1.6951 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5477 -1.1173 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3868 0.2772 0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0346 -2.6349 0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3899 -3.3097 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 -4.0488 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 -1.1217 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 -4.0753 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 -0.4895 2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 0.5100 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 1.7044 2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 -3.9557 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 0.5773 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 -1.0128 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 1.9208 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 1.4167 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4252 2.3478 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 -0.8616 -2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 2.2849 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 1.5274 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 3.6261 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6597 2.4954 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 4.0805 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 -2.4128 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -1.7500 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 0.9168 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -2.1084 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 -4.5439 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -4.6522 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -0.0345 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 -1.3667 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -1.4184 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -3.6464 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 -5.1201 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0579 -1.1157 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 -0.9181 2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7504 0.4862 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 1.1405 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 1.7356 3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0120 2.4173 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4867 2.0660 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 -1.4352 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 -3.2601 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -3.4991 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 -5.0011 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 -0.0323 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 2.5043 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 1.5333 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -0.8898 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1322 0.1003 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 -1.6850 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 3.0548 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 1.7218 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9468 1.0252 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1794 4.4306 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 3.4675 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 4.2872 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5779 4.9954 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0288 3.3131 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 53 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 30 1 0 0 0 0
7 33 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 23 2 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 34 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4S,4aS,5R,8aR)-1-acetyloxy-3,5-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl] butanoate
4.2 InChl
InChI=1S/C26H36O8/c1-7-8-19(29)34-23-22(33-16(3)27)25(5)15(2)9-10-18(28)21(25)24(4,26(23,6)31)12-11-17-13-20(30)32-14-17/h11-13,18,21-23,28,31H,2,7-10,14H2,1,3-6H3/b12-11+/t18-,21-,22+,23+,24+,25+,26+/m1/s1
4.3 InChlKey
CZVDOSTXFXGDEB-RGVDHXQMSA-N
4.4 Canonical SMILES
CCCC(=O)O[C@H]1[C@@H]([C@@]2([C@H]([C@@H](CCC2=C)O)[C@]([C@@]1(C)O)(C)/C=C/C3=CC(=O)OC3)C)OC(=O)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
