3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 66 0 1 0 0 0 0 0999 V2000
-4.0830 -0.6694 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -2.7822 -0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6519 1.2108 -1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -4.4942 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 2.0511 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 1.4947 0.1118 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9855 2.6104 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 2.5922 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 0.6007 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 1.5857 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 0.9165 -2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 3.1712 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 0.6630 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 2.1470 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 -0.3907 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 1.6345 2.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 0.3773 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 2.6286 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 -0.2331 2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3041 -1.5074 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 -1.2688 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -0.2555 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8817 -1.8990 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -2.9081 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 0.1621 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3352 -0.3983 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 -3.6428 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -3.3966 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 0.8683 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 2.9907 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 3.4736 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 3.4790 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 2.9458 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.9749 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 2.1152 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 0.5943 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 1.2566 -3.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 0.0329 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 2.8643 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 4.1089 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 3.4124 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -0.0043 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 1.4096 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 3.0093 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 -0.8065 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 -1.2351 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 0.0677 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 -0.3075 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 2.4936 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5796 2.5782 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 3.6483 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 -0.5072 3.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 0.4680 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 -1.9491 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6620 -2.2500 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 0.7310 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3696 -0.1579 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -1.6713 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -3.9117 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -2.7616 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3603 -1.3740 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0189 0.2748 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6600 -0.4823 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7838 -2.3304 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3824 -3.9224 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -3.7698 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 25 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2E,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
4.2 InChl
InChI=1S/C24H38O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,23H,7-8,11-13,15-17H2,1-6H3/b18-9+,22-14+/t23-/m1/s1
4.3 InChlKey
XQTRKAALUUGASH-KGJPWLQOSA-N
4.4 Canonical SMILES
CC1=CCCC([C@@H]1CC/C(=C/CC/C(=C\COC(=O)C)/COC(=O)C)/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
