3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
1.9255 2.2446 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -2.1068 -0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 0.0835 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -1.5579 -1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 4.3820 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 -0.6041 -1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 0.4382 2.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9478 -0.7454 0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 -0.0710 0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3158 -1.5840 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4367 0.9082 0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8392 0.9918 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1600 -2.2051 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1943 -0.1205 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -0.0224 -1.3847 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1974 -2.1065 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 -1.2771 2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 -1.4543 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 2.4330 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 3.1745 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 0.9871 2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 -3.6062 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 3.0530 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 -0.2392 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -0.0859 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 0.9849 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6039 -0.9095 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 -0.9847 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 0.2993 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 0.6798 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 0.8566 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -3.2076 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 -2.2403 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 0.1987 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -1.5287 3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 -2.0618 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 0.6731 3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3761 1.8468 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 1.3067 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 -3.8886 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4327 -3.9592 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -4.1691 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 2.5083 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 4.1197 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 -2.4113 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 1.8188 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 1.4017 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -1.6416 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7565 -1.9898 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6279 -0.2638 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 1.1588 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6592 -0.8336 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 45 1 0 0 0 0
5 20 2 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 51 1 0 0 0 0
8 28 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6aS,9aR,9bS)-6a-hydroperoxy-6,9-dimethyl-3-methylidene-2-oxo-4,7,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
4.2 InChl
InChI=1S/C20H24O8/c1-10-4-6-20(28-25)11(2)8-14(26-19(24)13(9-22)5-7-21)15-12(3)18(23)27-17(15)16(10)20/h4-5,8,14-17,21-22,25H,3,6-7,9H2,1-2H3/b13-5+/t14-,15-,16-,17+,20-/m1/s1
4.3 InChlKey
RKTXNXWAPMYGJZ-OIECKMMNSA-N
4.4 Canonical SMILES
CC1=CC[C@@]2([C@H]1[C@@H]3[C@@H]([C@@H](C=C2C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O3)OO
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
