3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
-0.8427 0.2702 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 3.1296 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 1.0995 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 -0.8905 -0.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8377 -0.4995 -0.8415 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5346 0.2365 -0.0628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9738 -2.2192 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 0.8377 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9313 -1.5700 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 1.5902 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 1.8814 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 -2.5840 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -3.2432 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -3.5433 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 -2.8527 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -3.7025 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 -1.3688 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 3.2341 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 -0.4390 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 1.0213 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 1.9393 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -0.7252 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 1.5836 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 2.0598 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 1.6603 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 3.0943 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 -0.9978 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 -0.3472 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.0549 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -3.0264 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 -2.1646 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -1.8040 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 -2.4934 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8393 -1.2342 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 2.3752 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 -2.3061 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 0.9608 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6682 -4.6278 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -3.2395 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 -3.2364 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -3.0857 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 -2.9670 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 -4.6532 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 -3.8901 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -1.0318 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7081 4.2301 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 3.1261 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 2.4960 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 1.1460 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 1.3559 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 1.8948 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 2.9815 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 -0.3880 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 -1.7901 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -0.2127 3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 0.8375 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8746 2.5324 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8943 0.9236 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 1.2162 -2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 3.2526 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 2.7895 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 4.0559 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 37 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 35 1 0 0 0 0
12 13 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5R,6R)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C23H36O3/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(25)22(26-6)15-21(20)24/h9,11,13,15,19-21,24H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+/t19-,20-,21+/m1/s1
4.3 InChlKey
NLYIKAPLHGYMBC-NGUXECTASA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@H](C=C(C1=O)OC)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(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
