3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
8.4141 2.9907 -1.1053 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.2384 2.3841 -1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 2.9753 1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 -3.6561 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 -2.6086 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -3.5202 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 -2.7885 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -2.2373 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -1.7747 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 2.3471 -0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7200 2.5491 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 -1.1890 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 1.0597 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 -0.9461 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 0.0101 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 0.0032 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 0.8342 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1842 1.8210 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0697 1.7463 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -3.5715 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -4.6593 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 -2.6678 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -1.5996 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 -4.3404 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 -3.6277 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 -3.7871 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -2.7336 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 3.1663 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1734 1.6323 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4953 3.3235 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 2.3268 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 3.0992 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2128 2.6425 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0703 0.9406 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 3 0 0 0 0
9 14 3 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
13 15 3 0 0 0 0
14 16 1 0 0 0 0
16 17 3 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2R)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
4.2 InChl
InChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/b14-12+/t16-/m1/s1
4.3 InChlKey
XHSHGEFDZILCJI-WCRPCQDQSA-N
4.4 Canonical SMILES
C(CCC#CC#C[C@H](CO)O)CC#CC#C/C=C/Br
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
