3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 1 0 0 0 0 0999 V2000
-0.2553 -0.2707 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 -1.9315 -0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 1.6999 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 -2.2816 -2.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 1.6465 -2.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -0.4492 1.2088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7495 -1.6119 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 -1.8665 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -0.6922 -0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0202 -0.6579 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 0.4424 -0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3637 -0.9936 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3568 0.1734 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 0.4145 3.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 0.3881 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 -2.6236 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 1.3642 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 2.1845 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 -3.8942 -1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 0.3504 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 2.5893 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 3.5013 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 0.3153 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 0.2560 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 0.2883 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 0.8452 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1604 0.8136 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 0.4722 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -1.4285 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -2.5324 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -0.7392 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -2.1937 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 -2.7079 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 0.1761 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1863 -0.3317 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 0.3345 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1938 -1.3174 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8201 -1.8422 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5727 0.4518 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 -0.1684 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 0.6277 3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.3700 3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 -0.1970 3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6677 1.2135 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 -4.5169 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -3.6633 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 -4.4455 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 3.4110 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 2.7934 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 4.2232 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 3.3699 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5138 3.8806 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 -0.7799 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 0.8127 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3926 1.8831 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5476 0.2940 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4980 -0.2138 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3419 1.3900 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7671 1.2448 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 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 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 3 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 3 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9R,10S)-9-acetyloxy-10-methoxyheptadec-16-en-4,6-diyn-8-yl] acetate
4.2 InChl
InChI=1S/C22H32O5/c1-6-8-10-12-14-16-20(25-5)22(27-19(4)24)21(26-18(3)23)17-15-13-11-9-7-2/h6,20-22H,1,7-10,12,14,16H2,2-5H3/t20-,21+,22+/m0/s1
4.3 InChlKey
QEULTUWULGMGFH-BHDDXSALSA-N
4.4 Canonical SMILES
CCCC#CC#C[C@H]([C@@H]([C@H](CCCCCC=C)OC)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
-
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
