3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
1.6405 -0.9838 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -1.6417 -2.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 0.0389 1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -1.1391 -2.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1653 2.2499 -1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4404 0.1025 -1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 3.7700 2.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6868 3.9519 2.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 0.8600 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 -2.6084 0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9938 -1.6961 1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5933 -3.8285 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -1.7775 -0.8521 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9407 -2.6225 1.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 -0.7069 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -4.6177 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 -3.7547 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 -0.8701 -1.6944 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4493 -0.3461 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 -0.8320 2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 -4.8066 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 -3.4762 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 0.6628 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 0.0830 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 1.7918 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7697 -0.7428 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9287 3.2339 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 -1.7843 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 1.2690 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 3.8138 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 0.0908 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5056 3.8417 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 0.4690 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 1.2839 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9845 1.6668 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9148 2.4816 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1061 2.8663 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0751 3.7077 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -3.1055 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 -2.5025 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -3.0583 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 -2.0550 2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 -5.3980 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -5.1446 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 -4.3859 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 -3.3562 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 0.0008 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -1.4135 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 -0.2208 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -0.1276 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 -5.7531 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -5.0443 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -4.3997 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5814 -2.9201 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 -2.9103 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 -4.3907 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 1.5943 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 0.2759 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 1.7492 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 3.3149 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8094 3.8890 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2746 -2.1800 -4.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -2.5015 -3.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 -0.8215 -4.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 4.8430 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 3.2269 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 0.3775 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8027 1.9075 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 0.1681 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 1.5872 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 3.8051 3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2873 1.3637 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6168 2.7874 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4135 2.5657 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0196 3.1690 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7016 3.9727 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2759 4.6339 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 24 2 0 0 0 0
4 26 2 0 0 0 0
5 29 1 0 0 0 0
5 68 1 0 0 0 0
6 29 2 0 0 0 0
7 32 1 0 0 0 0
7 71 1 0 0 0 0
8 32 2 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
25 59 1 0 0 0 0
26 31 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 2 0 0 0 0
31 67 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
34 35 2 0 0 0 0
34 70 1 0 0 0 0
35 36 1 0 0 0 0
35 72 1 0 0 0 0
36 37 2 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid
4.2 InChl
InChI=1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/b7-6+,9-8+,12-10+/t19?,23-,24+,25-,29+/m0/s1
4.3 InChlKey
FXPWZCUQBSEHTH-QZRFOHQJSA-N
4.4 Canonical SMILES
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](C2=C(C(=O)N(C2)C(CCC(=O)O)C(=O)O)[C@@]3([C@@H]1C(CCC3)(C)C)C)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
