3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
-8.3325 -1.7025 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -2.0892 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6617 1.6268 0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 0.1854 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8200 1.5026 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2076 0.8686 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 0.5246 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8136 0.2775 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9807 2.8111 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2536 1.8537 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3951 -0.5204 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8807 -0.7378 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 0.8036 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5878 -1.5216 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 -0.1569 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1148 0.0455 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 1.4689 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2163 -0.9563 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -0.8622 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 -1.9412 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -1.9017 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2854 -1.0855 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -2.9085 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -1.0542 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6730 0.5534 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0251 1.8484 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6290 -0.3896 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3721 2.2111 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9759 -0.0270 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3475 1.2734 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 0.0708 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8991 1.6092 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0373 1.0411 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7519 -0.2256 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3249 2.6233 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0351 3.3602 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7061 3.4796 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 2.4661 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 2.4264 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 0.9492 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2100 1.8492 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 -2.4130 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 -1.8470 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6529 -1.1119 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8571 -1.1960 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 1.6098 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 1.9422 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0668 2.0456 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 -1.9753 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 0.1109 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -2.9348 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 -0.3632 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -3.2553 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 -3.7896 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 -2.4854 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 0.9318 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2735 2.5864 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4213 -1.4120 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6485 3.2274 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7322 -0.7607 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7361 2.5611 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 24 2 0 0 0 0
3 30 1 0 0 0 0
3 61 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
4 56 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
4.2 InChl
InChI=1S/C26H31NO3/c1-18(9-14-23-20(3)24(29)15-16-26(23,4)5)7-6-8-19(2)17-25(30)27-21-10-12-22(28)13-11-21/h6-14,17,28H,15-16H2,1-5H3,(H,27,30)/b8-6+,14-9+,18-7+,19-17+
4.3 InChlKey
NZVOGZATHCUFRC-KFJFTADJSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C
4.5 lsomeric SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/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
