3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
3.3384 -0.7129 -0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 -0.2507 -1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -2.8427 -0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -2.4794 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 2.4826 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 2.5105 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 2.3101 0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5785 2.8735 1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 0.1276 2.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 -4.1552 1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 -3.1616 -2.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 4.6436 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 0.8458 0.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0163 -0.4820 0.0948 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0044 1.1348 -0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0044 -0.0476 0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3677 0.2345 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5199 -0.7698 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 -1.6627 0.2931 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3596 -1.3950 -0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3541 2.0524 0.5226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9512 1.6445 -0.3604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6410 2.4873 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3754 0.5169 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7767 1.7678 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 0.7172 2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1117 2.3657 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 1.3409 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3070 -0.0456 -2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -1.2946 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2350 -1.8370 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 -0.0066 0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1525 -4.0218 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -3.2831 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 3.8095 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 -5.1640 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 -4.3670 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 4.1142 -2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 1.2303 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2654 -0.1569 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -1.8635 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 -1.3878 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 2.8797 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 2.9577 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 3.2032 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 0.3615 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 0.7137 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 2.6118 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 1.6766 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 0.7818 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 1.5299 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -0.2058 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 1.2425 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 0.2796 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 0.4805 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -1.1015 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 -0.5519 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 -1.6042 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 -2.1728 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3076 -1.8731 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -1.6188 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 -2.8466 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 -1.1138 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 -0.5377 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 3.3018 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 2.3147 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 -0.6925 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -5.1571 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3595 -6.1065 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -5.0931 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 -5.1001 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 -3.9355 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 -4.8676 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 3.8798 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9012 5.1792 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 3.5392 -2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 32 1 0 0 0 0
2 14 1 0 0 0 0
2 63 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 65 1 0 0 0 0
7 28 1 0 0 0 0
7 66 1 0 0 0 0
8 27 2 0 0 0 0
9 32 1 0 0 0 0
9 67 1 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 35 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
28 32 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 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 64 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3aS,3bS,4R,5S,5aR,9S,9aS,9bS,11aR)-4,5-diacetyloxy-1,2,5a,11a-tetrahydroxy-3a,6,6,9a-tetramethyl-11-oxo-1,2,3b,4,5,7,8,9,9b,10-decahydronaphtho[1,2-g][1]benzofuran-9-yl] acetate
4.2 InChl
InChI=1S/C26H38O12/c1-11(27)35-16-8-9-22(4,5)26(34)20(37-13(3)29)18(36-12(2)28)17-14(23(16,26)6)10-15(30)25(33)19(31)21(32)38-24(17,25)7/h14,16-21,31-34H,8-10H2,1-7H3/t14-,16-,17-,18+,19-,20-,21-,23-,24-,25+,26+/m0/s1
4.3 InChlKey
LOMSKYVSYSPQIL-IFANGNRESA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3CC(=O)C4(C(C(OC4(C3C(C2OC(=O)C)OC(=O)C)C)O)O)O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC(=O)[C@]4([C@H]([C@H](O[C@]4([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)O)O)O)C)O)(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
