3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
2.5939 -1.3297 0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 2.5879 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 -1.6087 -1.6382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 0.7591 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 3.8027 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 -3.2438 -0.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -0.6142 2.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 -0.8942 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4171 0.4482 0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9491 0.3513 0.6169 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6237 -0.7444 -0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7431 -0.5907 -0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4062 -1.9263 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 0.6324 -0.1079 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6183 1.5292 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8661 -2.0851 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1829 -0.8903 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 1.7303 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 1.8566 0.2873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3572 -1.5209 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -1.6622 -0.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1364 0.0864 2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 0.4651 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0526 1.6537 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 0.0650 0.9907 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7897 -1.3551 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5972 -1.9399 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 3.5315 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 -2.4583 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 0.3128 1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 4.2115 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 -2.2929 -2.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8384 1.1330 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 0.7911 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 -0.3792 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 -0.4275 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 -2.9084 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 -1.6270 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 0.9383 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 2.4513 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 1.2154 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 -2.7995 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 -2.5406 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 2.2927 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 2.3569 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2770 2.4975 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 -0.8270 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 -2.3962 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 -1.8963 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -2.6755 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 -0.9597 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1380 0.3555 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 0.6823 2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8636 0.5129 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 0.5656 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 2.5845 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0117 1.6005 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 0.1607 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8783 -1.4646 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -0.6352 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 -2.3242 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1792 -1.7235 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6879 -1.9674 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2819 -2.9493 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 3.4805 -3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 4.9696 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 4.7041 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 -2.5360 -3.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 -1.2684 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 -2.9754 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2570 1.0344 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5759 0.7712 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 2.1793 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 28 2 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
17 27 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 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
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 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
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 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
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,3aR,3bR,5aS,9aS,9bR,11S,11aS)-1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl] acetate
4.2 InChl
InChI=1S/C26H40O7/c1-14(27)30-17-13-19-25(6)11-8-10-24(4,5)18(25)9-12-26(19,7)21-20(17)22(31-15(2)28)33-23(21)32-16(3)29/h17-23H,8-13H2,1-7H3/t17-,18-,19+,20+,21-,22+,23-,25-,26+/m0/s1
4.3 InChlKey
IBLOMGVQDRSARZ-VJURWDNJSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@@H]1[C@@H](O[C@@H]4OC(=O)C)OC(=O)C)C)(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
