3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-3.5226 0.4598 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 0.6338 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 -2.4095 -0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 1.1200 -2.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5348 -1.8871 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 2.0545 2.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 -2.9771 -1.9779 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7610 -1.2894 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 0.6557 -0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3116 0.6421 -0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8697 2.1056 -0.5249 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4714 2.8984 -1.8156 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9057 -0.2719 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 -0.7495 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 1.0656 0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6088 1.5038 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0418 2.9058 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 1.9973 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -1.7114 -1.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4398 2.8555 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 -0.7882 -0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0983 -1.8092 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 4.3443 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 1.2816 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 1.1426 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 1.2134 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -3.0009 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 -2.0226 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 2.1710 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 0.0489 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 0.6660 3.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 -3.6645 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 -3.2173 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 -4.3364 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 3.3118 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -4.9423 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 0.1814 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9315 2.3879 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 -0.3127 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 0.1348 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 2.1480 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 3.3504 -3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 3.5076 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 1.5289 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8588 3.0003 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 -2.1899 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 3.6950 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 2.2058 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 3.2885 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9345 -0.8397 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -2.7944 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5933 4.9405 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 4.8337 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 4.3916 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 0.2685 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 1.7614 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 1.9865 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -0.7361 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0071 -0.0933 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 1.1409 4.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 -0.4115 3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 0.8848 3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -2.8947 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -4.4115 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 -4.1208 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -3.0855 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9704 -3.3187 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -3.6052 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 -5.1208 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 3.9970 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 3.6054 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -4.1734 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7357 -5.4142 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 -5.7041 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 26 2 0 0 0 0
7 27 2 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
14 22 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
25 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 35 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate
4.2 InChl
InChI=1S/C28H38O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22,25-26H,2-3,8,10-13,15H2,1,4-7H3/t17?,20-,22?,25-,26+,27?,28?/m0/s1
4.3 InChlKey
FNBYOSZOQAZRAW-KWCFWXNCSA-N
4.4 Canonical SMILES
CCCC(=O)O[C@@H]1CC2C(C(CC(=O)C23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)C)(C)CCC(=C)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
