3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-3.7401 -0.0913 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -2.0497 -0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 1.0968 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 0.8590 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6729 -0.1035 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 -1.1904 0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0126 -0.5759 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3503 2.1012 0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6198 1.2442 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 0.6171 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 1.7233 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 -1.6173 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 2.9167 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6186 0.9424 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0023 -1.1355 1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5151 0.0215 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 -1.1292 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 -2.0723 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 -1.5569 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 0.3370 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 -0.5987 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 0.4094 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 -1.8380 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 2.7289 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 2.0711 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 0.9853 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 1.1697 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1304 2.6407 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8236 -2.6123 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 -1.3222 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 -1.7493 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 3.1980 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 3.8577 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8373 2.4229 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -2.3967 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 -1.2535 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 -2.0972 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -0.8021 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 0.3068 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 -2.1934 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -1.6994 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -3.0536 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8281 -2.6409 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -1.3528 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 -1.0759 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 6 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1
4.3 InChlKey
XQXANAYBQDKOBU-XRGAULLZSA-N
4.4 Canonical SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)OC)O
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
