3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-5.0479 0.5421 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -0.0637 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 3.1775 0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 1.6393 1.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 0.3838 -2.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5561 1.8427 0.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2966 -0.2772 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 -0.3802 0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4742 -1.0532 -0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9928 -2.5417 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 0.8805 -0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3820 -1.3850 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 -0.0729 -1.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1649 -3.3816 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 -2.7585 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 1.7647 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 0.0676 1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 1.3519 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 -2.7346 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -3.1644 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 1.8994 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 3.1651 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 0.1780 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 0.1475 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3057 0.3572 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4411 0.3413 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 0.5506 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9397 0.5589 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9428 -0.5168 0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2242 -0.5184 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 -1.1563 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 -0.9826 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 -1.5243 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -0.4204 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 -3.5054 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 -4.3953 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 -3.4070 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -2.7007 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 0.5249 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9350 -0.7618 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 0.8075 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 2.0763 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 -2.2519 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1593 -2.3802 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 -3.8009 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 -4.2301 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -3.0797 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -2.6781 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 3.8746 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 3.4629 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 1.3285 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -0.0474 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 0.5501 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 0.1451 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 0.7589 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 0.3594 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4717 -1.5057 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8908 -1.3215 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0077 -0.6665 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7806 0.4171 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8938 2.4939 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9009 -0.9874 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 51 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 28 1 0 0 0 0
6 61 1 0 0 0 0
7 29 1 0 0 0 0
7 62 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate
4.2 InChl
InChI=1S/C23H32O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19,24-25,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14-,16-,17+,19-,22-,23-/m0/s1
4.3 InChlKey
AVBLSPPEZPLINV-XSAKGQBTSA-N
4.4 Canonical SMILES
CC(C(C=CC=CC(=O)OC1C=C2COC(=O)C2(C3(C1C(CCC3)(C)C)C)O)O)O
4.5 lsomeric SMILES
C[C@@H]([C@H](/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)O)O
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
