3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-2.8452 -1.1970 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 -3.3298 -0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 3.0139 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3780 1.4233 1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 3.6088 -1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 3.2937 1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 1.6413 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 2.2808 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 0.4312 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 2.4529 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 0.1853 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3114 1.1018 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 -0.4582 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 2.7030 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 1.2281 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -1.6002 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0433 -1.0252 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 -2.5395 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -3.5821 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -0.6332 -1.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0962 -4.5348 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9546 -4.4302 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 -3.0270 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -0.7662 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -2.2199 2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -2.6152 0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9006 -2.1590 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 0.7991 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4494 1.7935 -0.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3060 1.3631 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 2.7787 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 2.2669 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 1.7522 3.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1685 3.2544 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8832 1.6522 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 3.1252 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3239 2.9228 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2340 1.2772 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2654 0.5863 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 0.1229 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 -0.8459 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 3.6176 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 2.3484 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 2.9782 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9418 2.0894 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 0.4596 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 0.8757 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 -2.1740 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -1.2707 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 -0.7192 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.7776 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 -1.5257 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -3.7710 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 -1.1763 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 -5.5535 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 -4.4141 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -4.7761 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 -5.1173 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 -0.1002 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 -0.5047 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -1.1347 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 -2.5484 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -2.6584 3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 -2.8908 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -2.4513 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 1.9238 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0595 0.9004 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3318 -3.4709 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7059 1.7108 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 2.4285 4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 0.7625 3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
2 68 1 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 31 2 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
32 33 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
4.2 InChl
InChI=1S/C27H38O6/c1-17(11-13-22-18(2)9-7-15-27(22,4)5)8-6-10-20-12-14-23(32-25(20)30)21-16-24(29)33-26(21)31-19(3)28/h8,12,16,23,25-26,30H,6-7,9-11,13-15H2,1-5H3/b17-8+/t23-,25-,26-/m1/s1
4.3 InChlKey
IBDCHSSSHBQBDQ-RFUQPTSVSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@H]3OC(=O)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
