3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-0.1745 2.7935 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -0.0867 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 -1.0889 2.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 -0.9241 -1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 0.7629 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 -3.0775 -1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -0.7539 2.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 1.5993 -0.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6106 2.0435 0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6404 0.8637 -0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1951 -0.3411 0.8258 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7710 3.0421 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 0.8103 1.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0955 0.0634 1.8330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8951 2.8738 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 0.3938 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4066 -1.0516 1.5230 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1729 4.2080 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 3.7582 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 0.6541 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9266 -0.2429 -0.4033 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4695 -1.3218 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 3.7003 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 2.4160 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -0.2912 2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0211 -2.4888 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -2.2368 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 -0.8103 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -1.7043 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -2.9161 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -1.3328 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 -3.7564 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 -2.1729 -2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 -3.3848 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 1.5991 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -1.1099 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 1.1727 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5321 0.7053 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 2.5997 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 3.4685 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -0.3344 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 1.2372 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 -2.0161 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 4.8919 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 4.8155 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 4.6454 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 3.2406 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 -0.3462 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 1.0377 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 0.5175 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 4.2322 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9489 2.9610 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 4.4382 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 1.6521 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6994 3.1797 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 2.0023 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 3.5861 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 0.7579 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -0.3156 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 -0.7490 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -0.7774 3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 -3.4533 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 1.5775 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 -3.2213 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 -0.3967 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1271 -4.7003 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -1.8837 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -4.0389 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 57 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 61 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 63 1 0 0 0 0
6 27 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
18 19 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
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 26 2 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 34 2 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate
4.2 InChl
InChI=1S/C27H34O7/c1-15-17-13-19(28)34-26(17,31)14-18-20(15)21(29)22(33-23(30)16-9-6-5-7-10-16)27(32)24(2,3)11-8-12-25(18,27)4/h5-7,9-10,13,15,18,20-22,29,31-32H,8,11-12,14H2,1-4H3/t15-,18-,20-,21+,22+,25+,26+,27+/m0/s1
4.3 InChlKey
VHLRSKHOMKTLFY-WKAYIHASSA-N
4.4 Canonical SMILES
CC1C2C(CC3(C1=CC(=O)O3)O)C4(CCCC(C4(C(C2O)OC(=O)C5=CC=CC=C5)O)(C)C)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]2[C@H](C[C@@]3(C1=CC(=O)O3)O)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)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
