3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
2.2578 -2.9130 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 1.8767 2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 3.8873 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 -1.9055 -1.7969 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 -2.2758 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0607 -2.1656 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6466 -3.6848 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6383 -0.7660 2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 -3.7685 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 -0.3463 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 -2.8281 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 1.1832 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 0.7615 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -0.9077 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 0.3643 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 1.2331 -2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 2.5437 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 0.5373 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 1.3733 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 1.7195 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 2.5552 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 2.7284 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 0.7979 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 -1.9877 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -1.5581 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 -2.8946 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 -2.4401 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 -4.3991 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 -3.9836 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -0.7680 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -0.0533 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 -4.7861 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -3.5731 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 -0.9840 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 0.4556 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 1.4010 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 -1.9010 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -0.7192 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 -1.3121 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 1.9627 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 0.2554 -2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 1.5136 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4445 2.8465 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 2.5091 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 3.3233 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -0.2782 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 1.2494 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 3.3323 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 4.4666 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 1.0933 3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 0.6251 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -0.1098 2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 49 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 34 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 36 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 18 2 0 0 0 0
15 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide
4.2 InChl
InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+
4.3 InChlKey
JKIHLSTUOQHAFF-VQHVLOKHSA-N
4.4 Canonical SMILES
CC(C)C=CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CC(C)/C=C/CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红海椒 |
Sweet Pepper Equivalent plant: Capsicum frutescens |
Capsicum annuum |
7. 相关靶点
8. 相关疾病
