3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-2.1939 -0.4630 -0.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 -1.7363 -0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 -2.5613 -3.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 -0.8814 -1.8903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 -3.0540 -3.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 0.9216 0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -0.7105 -2.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8406 0.7497 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7973 0.6705 1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8369 1.2926 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1374 -4.0512 1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 -1.8336 2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0030 -1.6334 1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 2.7351 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 3.8093 -1.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 4.9963 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9826 0.6036 1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -1.2993 -1.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5688 -2.3748 -1.9487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0111 -0.9927 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9413 -1.9388 -2.4680 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8506 -1.4360 -1.3405 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5163 -0.0077 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -1.2574 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 -0.4059 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 -1.3752 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1065 -0.2217 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 1.1168 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 1.1471 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 1.7826 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -2.6550 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3461 0.9359 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5274 -1.2630 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1320 -0.4059 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6536 1.8591 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 3.0685 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 -2.8037 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 -1.6826 1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4673 -0.7785 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2860 1.4205 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8467 0.5634 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 3.1431 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 3.7449 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8293 1.0700 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4564 2.1924 2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 -0.3866 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 -3.3425 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2892 -1.9118 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 -1.1605 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 -2.2956 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 0.5712 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 -0.5838 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -1.7037 -3.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 -3.7543 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 -3.5290 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9035 1.5970 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 -2.3147 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 3.5404 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 1.4963 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 0.3355 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5679 -4.7038 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 -2.7820 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6328 -1.1683 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1492 3.1694 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 4.6778 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 5.2501 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9886 3.1034 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 2.3804 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7293 1.8969 3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 54 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 24 2 0 0 0 0
8 28 2 0 0 0 0
9 34 1 0 0 0 0
9 59 1 0 0 0 0
10 35 1 0 0 0 0
10 60 1 0 0 0 0
11 37 1 0 0 0 0
11 61 1 0 0 0 0
12 38 1 0 0 0 0
12 62 1 0 0 0 0
13 39 1 0 0 0 0
13 63 1 0 0 0 0
14 40 1 0 0 0 0
14 64 1 0 0 0 0
15 42 1 0 0 0 0
15 65 1 0 0 0 0
16 43 1 0 0 0 0
16 66 1 0 0 0 0
17 44 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
25 32 2 0 0 0 0
25 33 1 0 0 0 0
26 27 1 0 0 0 0
26 31 2 0 0 0 0
27 29 1 0 0 0 0
27 34 2 0 0 0 0
28 30 1 0 0 0 0
29 30 1 0 0 0 0
29 35 2 0 0 0 0
30 36 2 0 0 0 0
31 37 1 0 0 0 0
31 55 1 0 0 0 0
32 40 1 0 0 0 0
32 56 1 0 0 0 0
33 39 2 0 0 0 0
33 57 1 0 0 0 0
34 38 1 0 0 0 0
35 42 1 0 0 0 0
36 43 1 0 0 0 0
36 58 1 0 0 0 0
37 38 2 0 0 0 0
39 41 1 0 0 0 0
40 41 2 0 0 0 0
41 44 1 0 0 0 0
42 43 2 0 0 0 0
44 45 1 0 0 0 0
45 67 1 0 0 0 0
45 68 1 0 0 0 0
45 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10S,11R,12R,13S,15R)-13-(4-acetyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
4.2 InChl
InChI=1S/C28H24O17/c1-7(29)16-11(30)2-8(3-12(16)31)43-28-24(39)23(38)25-15(44-28)6-42-26(40)9-4-13(32)19(34)21(36)17(9)18-10(27(41)45-25)5-14(33)20(35)22(18)37/h2-5,15,23-25,28,30-39H,6H2,1H3/t15-,23-,24-,25-,28-/m1/s1
4.3 InChlKey
PFJCKKBMOOGJSX-IJKWSERMSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C(C=C1O)OC2C(C(C3C(O2)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)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
