3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-8.0405 0.8269 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2173 -0.4830 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 -1.3341 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -1.4367 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 -2.1052 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 -0.6078 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -1.9075 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -0.6917 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 -2.6908 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 0.1512 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 2.3842 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 -2.6636 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 2.5989 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 1.6128 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 3.3597 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0856 -1.8289 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -0.7438 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0592 0.1160 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 1.4689 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8758 0.4181 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5864 3.5563 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 -1.7027 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 -0.2764 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 -2.4889 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 -1.1054 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 -1.7635 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -3.1718 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4554 -0.9644 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 0.4391 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -0.8413 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 -2.2201 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 -1.7380 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5334 -0.3593 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7560 -2.3665 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4025 -3.7466 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4324 1.1956 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9459 -0.2203 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 1.8486 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 3.3617 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -3.4120 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 1.6251 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 3.1486 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6739 0.6405 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2003 2.1466 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 2.8184 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 4.3415 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0356 -1.9688 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.1488 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -0.4137 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1894 2.2730 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8970 0.3933 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 2.5922 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 4.1043 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 4.1255 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8808 0.7988 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 55 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 2 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10Z,13Z)-nonadeca-10,13-dienoic acid
4.2 InChl
InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,20,21)/b7-6-,10-9-
4.3 InChlKey
FLYBGKXSHCVONZ-HZJYTTRNSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O
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 |
| 三七 |
Sanchi |
Radix Notoginseng |
7. 相关靶点
8. 相关疾病
