3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
4.9883 -1.9674 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0461 1.6633 0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3062 -0.7320 0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6310 0.4404 -0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9124 -0.8388 1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 0.3716 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7154 -2.1236 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 2.7541 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 0.3151 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 0.2522 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 0.1970 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 0.1332 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 0.0769 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7729 -0.2351 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3125 -0.1662 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 0.0127 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1136 -0.1093 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -0.0442 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3943 -0.5783 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 0.4399 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 -1.0846 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 -1.6552 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1257 0.0835 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5694 -3.1512 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3405 -1.4603 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 -1.9704 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 3.6593 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 2.6115 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 2.9016 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1167 -0.8460 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1605 -0.6776 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2075 0.7634 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 3 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 11 3 0 0 0 0
11 12 1 0 0 0 0
12 13 3 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 3 0 0 0 0
16 18 3 0 0 0 0
17 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne
4.2 InChl
InChI=1S/C16H14O2/c1-5-6-7-8-9-10-11-12-13-14-16(18-4)15(2)17-3/h15-16H,1-4H3/t15-,16-/m1/s1
4.3 InChlKey
NIQOKWVNXOTGCD-HZPDHXFCSA-N
4.4 Canonical SMILES
CC#CC#CC#CC#CC#C[C@H]([C@@H](C)OC)OC
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
