3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
7.9777 1.3595 1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0170 -0.1977 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8986 -0.8277 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2894 -0.1446 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2322 1.3333 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7885 0.0349 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2935 2.0538 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9888 1.3311 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0439 -2.2043 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 -1.0618 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 -0.6273 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9820 2.2288 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 -0.0284 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -0.6280 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 -2.0586 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 0.0152 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 -0.4843 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5907 0.2675 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 -0.1363 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 -1.5465 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9399 0.7688 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4034 0.5524 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0142 -0.6423 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6793 -0.2504 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 1.4764 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2339 1.7733 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 3.0493 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8045 2.2063 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1391 -2.0955 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 -2.8651 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 -2.7301 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 -1.6100 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 -1.6520 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4217 -0.1192 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -1.6385 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 1.6871 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 2.8562 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 2.8974 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 0.9743 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -2.1352 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 -2.5069 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 -2.7086 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 1.0467 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 -1.4955 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 1.2881 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 -1.6851 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3320 -1.8275 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 -2.2676 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6419 1.7555 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9541 1.2649 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 50 1 0 0 0 0
2 22 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 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 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 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
4.2 InChl
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
4.3 InChlKey
SHGAZHPCJJPHSC-YCNIQYBTSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
4.5 lsomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白芝麻 |
Oriental Sesame (white seed) |
Sesamum indicum [Syn. Sesamum orientale ] |
7. 相关靶点
8. 相关疾病
