3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.7529 -1.8296 -1.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9344 0.7950 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 0.3011 0.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7308 1.5077 0.3252 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0931 0.4853 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -0.5078 -1.0949 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1320 -0.3874 0.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9960 0.0737 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5520 1.7861 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3053 -0.2150 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 2.7456 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -1.5804 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 0.6630 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 0.3042 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 -0.9033 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 -1.0540 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0473 -2.1842 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 -0.6009 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 1.3239 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 0.3217 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 1.4931 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 -0.2896 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 0.1378 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 2.0469 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 2.6877 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -0.3337 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 3.0942 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 3.5776 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 2.6088 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5449 -2.5177 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 -1.6992 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7810 -1.4226 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 -0.1977 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 1.0094 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -1.8435 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 1.5707 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 1.1483 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 -0.1034 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5595 -1.7470 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3154 -1.4471 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 -2.9330 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 -2.0793 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 -2.5773 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 35 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-ene-1,2-diol
4.2 InChl
InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3/t12-,13+,14-,15-/m0/s1
4.3 InChlKey
YRFJMOGROZTYPC-XGUBFFRZSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CC(C(C=C1)(C)O)O
4.5 lsomeric SMILES
C[C@@H](CCC=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)O)O
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
