3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 61 0 1 0 0 0 0 0999 V2000
-3.3717 2.4310 1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 2.6076 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -2.5048 -1.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 -2.6767 0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 3.7641 1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 -3.4476 -1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 4.6517 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 -4.0856 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 3.6691 -2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 -3.1132 1.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 0.7845 0.0683 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3965 -0.7795 0.0977 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7010 1.3381 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 -1.3831 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 1.3505 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 -1.2685 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6104 2.1116 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 -2.1822 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 2.1124 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 -1.9503 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 2.6526 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -2.3844 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8071 3.4172 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -3.0665 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3779 3.2487 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 2.2913 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 -3.9144 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8344 -2.2538 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 3.9014 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3346 -3.4018 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 2.8062 1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -4.7253 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3814 1.1122 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 -1.0972 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 1.0574 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -1.1361 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 1.1074 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 -1.0222 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 2.3504 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 -2.1952 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 2.4020 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 -2.1070 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 4.2144 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 2.7377 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 3.4370 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 1.2113 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 2.6889 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 2.7689 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 -4.3067 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 -4.1065 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1583 -4.4314 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9784 -2.6947 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8842 -1.1608 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6462 -2.5989 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 1.8188 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 2.7330 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 3.1299 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 -4.7263 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 -5.4905 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 -4.9921 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 4.9874 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0264 -4.3235 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 32 1 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 30 1 0 0 0 0
8 62 1 0 0 0 0
9 29 2 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z,4E,6R,7R,8E,10Z)-6,7-bis(2,2-dimethoxyethenyl)-2,11-dimethoxydodeca-2,4,8,10-tetraenedioic acid
4.2 InChl
InChI=1S/C22H30O10/c1-27-17(21(23)24)11-7-9-15(13-19(29-3)30-4)16(14-20(31-5)32-6)10-8-12-18(28-2)22(25)26/h7-16H,1-6H3,(H,23,24)(H,25,26)/b9-7+,10-8+,17-11-,18-12-/t15-,16-/m0/s1
4.3 InChlKey
LVNCRDSEESDLJQ-VCKWGWAUSA-N
4.4 Canonical SMILES
CO/C(=C\C=C\[C@H]([C@H](C=C(OC)OC)/C=C/C=C(\OC)/C(=O)O)C=C(OC)OC)/C(=O)O
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
