3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 0 0 0 0 0 0999 V2000
-0.1773 4.1766 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1583 2.6549 1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 -0.1219 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 -0.7369 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 0.6692 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 -1.5837 1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 1.2143 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -2.2575 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 1.3859 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 0.8474 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 0.8457 -2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 2.5896 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -0.1428 -2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 -0.3037 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -2.0268 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 -1.5879 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 -1.5840 -2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 -2.5114 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 -2.5811 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 3.1229 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -3.3131 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -3.5195 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 4.7640 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 0.5314 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 -0.9252 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 0.0643 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 -1.3614 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 0.0602 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 1.5219 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 -2.3575 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6280 -0.9520 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 1.9436 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 -1.5141 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 -2.8461 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -2.9297 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 0.5861 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 1.6664 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 1.6501 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 0.5844 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 1.2995 -3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 3.3990 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 2.3012 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 0.1082 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 0.0215 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -0.0709 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 -1.2539 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 -2.2113 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -2.3508 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 -1.8371 -3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3417 -1.5132 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 -2.7384 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -3.5599 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -4.1730 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7225 -4.5294 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 5.1370 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 4.0368 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 5.6064 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 11 2 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
21 22 2 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
4.2 InChl
InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
4.3 InChlKey
OFIDNKMQBYGNIW-ZKWNWVNESA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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 |
| 急性子 |
seed of Garden Balsam |
Semen Impatientis |
| 乌梅 |
Smoked Plum |
Fructus Mume |
7. 相关靶点
8. 相关疾病
