3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 78 0 0 0 0 0 0 0999 V2000
-11.6939 -0.6210 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6532 1.2991 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3117 -0.2109 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5323 0.7441 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1331 2.2031 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1152 0.3019 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1639 2.5790 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0727 1.5595 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8104 -1.5943 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8931 -0.3318 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0271 -0.6441 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9730 2.1248 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7324 -0.2955 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 -1.1815 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8594 -2.6358 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -0.6463 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 -1.3244 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -0.6839 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -1.2731 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -2.7508 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 -0.4637 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9228 -0.8228 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 0.0715 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 -0.2819 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 0.5454 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7639 0.1503 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 2.0154 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8500 0.9278 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3242 1.2814 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2348 0.5029 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3415 2.7595 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6838 0.6705 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9652 -1.2781 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8029 -2.6963 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2766 0.5008 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0353 0.6057 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0221 2.8418 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6766 2.3916 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7132 3.5463 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7241 2.7248 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1020 -2.3970 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9883 -1.5976 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7533 -1.8636 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4980 0.6121 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1138 -1.0908 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7424 -0.6248 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3035 -1.6636 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4017 2.8004 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2665 2.7067 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4379 1.3672 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4722 0.7232 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 -2.7418 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 -3.2479 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 -3.0793 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2552 0.4214 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0794 -2.3870 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 0.3857 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -3.1304 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -3.3259 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -2.9814 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 0.5922 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 -1.8563 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 1.0976 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5195 -1.3340 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9238 -0.9086 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6001 2.3025 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6356 2.6118 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1287 2.3523 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7093 1.9841 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3587 -0.5560 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3825 3.1527 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0698 2.9922 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6273 3.3056 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6749 -0.7380 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3377 -1.2915 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0817 -3.2436 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4137 -2.6995 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7578 -3.2290 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 32 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 12 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 13 2 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 51 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 17 1 0 0 0 0
16 55 1 0 0 0 0
17 18 2 0 0 0 0
17 56 1 0 0 0 0
18 19 1 0 0 0 0
18 57 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 22 1 0 0 0 0
21 61 1 0 0 0 0
22 23 2 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 63 1 0 0 0 0
24 25 2 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 34 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
4.2 InChl
InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18+,29-20+
4.3 InChlKey
GIRXTOSJOKKBHO-BQTUIHPCSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C)C)C
4.5 lsomeric SMILES
CCOC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)/C)/C
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
