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
0.5164 -0.4245 -1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 2.3110 -0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 -3.0724 1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0784 -1.6146 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 0.4982 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 1.0591 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3843 -0.4036 0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1395 -0.6079 0.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9114 0.3852 1.1502 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0021 2.0499 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 1.8496 0.8814 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3361 1.2356 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1576 -1.4845 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 1.4326 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 0.1905 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -1.9955 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 -1.9839 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 2.6124 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 -0.2551 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 0.4040 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 -2.1861 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -0.5686 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 -1.6352 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 0.1610 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 3.0904 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 1.9234 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 2.4889 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 2.2904 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 0.7088 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 0.8829 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4428 0.7053 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 0.5221 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 3.2441 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -2.3676 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -1.2395 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 -2.7763 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -1.6855 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 2.8016 -2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 3.4123 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 0.7314 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2831 0.2593 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -3.3892 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0831 -1.9060 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7033 -1.8636 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 -3.2741 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1S,2R,3S,4S,6S)-4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate
4.2 InChl
InChI=1S/C16H24O5/c1-6-16(4)7-11(18)12(10(3)15(20)21-5)14(19)13(16)9(2)8-17/h6,11-14,17-19H,1-3,7-8H2,4-5H3/t11-,12-,13-,14-,16+/m0/s1
4.3 InChlKey
ZAUMFTVHLHASMN-SMSYFYOWSA-N
4.4 Canonical SMILES
C[C@]1(C[C@@H]([C@@H]([C@@H]([C@@H]1C(=C)CO)O)C(=C)C(=O)OC)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
