3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-4.5328 1.5053 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 -0.0356 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7807 -1.9314 -2.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 4.3719 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 4.5362 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 -0.1011 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 4.5237 -1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -3.2961 -3.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 -0.7897 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 0.5519 0.6769 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3052 -1.3120 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 -0.6733 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 1.0101 0.3428 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8058 0.4853 2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 -0.9829 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4591 -1.7372 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 2.3405 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9421 -1.5839 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2267 -0.7697 2.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 2.9750 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3843 -0.7178 4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 2.5335 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -0.5260 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 3.9475 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 2.9748 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 2.4113 0.7943 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2222 -1.7473 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 3.9672 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 4.4646 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 -1.7229 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 2.5521 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -1.5289 1.8604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0037 -2.8659 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1515 3.9578 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 0.9873 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8328 -0.1545 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 -2.6044 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -2.9066 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 -2.3950 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 -3.8016 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 -3.3828 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 -4.7893 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -4.5799 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5280 -3.1602 -2.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 -1.5498 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2402 -2.4074 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 -0.9868 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -0.7577 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 0.3050 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 1.1723 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 0.5306 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 1.3820 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4862 0.0930 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3111 -1.4184 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 -2.7449 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -1.6207 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 2.1906 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 3.0537 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 -1.6782 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -0.8885 2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 1.3865 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 -0.6458 4.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 -1.6237 4.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 0.1435 4.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 1.7944 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 2.9977 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 5.2295 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 -2.6674 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 -0.9428 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 1.8858 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 2.2810 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7878 -1.6264 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 5.0332 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -3.8169 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 -2.8947 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 -3.8614 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 -2.1410 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 -1.4761 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -3.9785 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 -5.7220 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 -5.3592 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -2.1558 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2725 -3.8816 -2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 -3.1330 -4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 61 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 73 1 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 23 2 0 0 0 0
7 34 2 0 0 0 0
8 44 1 0 0 0 0
8 84 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 16 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 17 1 0 0 0 0
13 50 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 18 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 18 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 20 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
19 21 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 25 1 0 0 0 0
22 65 1 0 0 0 0
23 27 1 0 0 0 0
24 29 2 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 31 1 0 0 0 0
26 35 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 33 2 0 0 0 0
28 29 1 0 0 0 0
29 67 1 0 0 0 0
30 32 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 34 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
32 72 1 0 0 0 0
33 38 1 0 0 0 0
33 74 1 0 0 0 0
35 36 3 0 0 0 0
37 39 1 0 0 0 0
37 40 2 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
39 41 2 0 0 0 0
39 78 1 0 0 0 0
40 42 1 0 0 0 0
40 79 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
42 43 2 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,6Z,9R)-6-ethylidene-12-hydroxy-4-[3-(hydroxymethyl)phenyl]-9-[(1S)-1-hydroxy-1-(4-oxocyclohexyl)butyl]-8,15-dioxatricyclo[9.6.2.014,18]nonadeca-11(19),12,14(18)-trien-2-yne-7,16-dione
4.2 InChl
InChI=1S/C36H40O8/c1-3-14-36(42,28-10-12-29(38)13-11-28)33-18-27-17-30-26(19-34(40)43-32(30)20-31(27)39)9-8-25(16-23(4-2)35(41)44-33)24-7-5-6-22(15-24)21-37/h4-7,15,17,20,25-26,28,33,37,39,42H,3,10-14,16,18-19,21H2,1-2H3/b23-4-/t25-,26-,33+,36-/m0/s1
4.3 InChlKey
FEWBJWXWAXAGIQ-IMAVYKIXSA-N
4.4 Canonical SMILES
CCC[C@@]([C@H]1CC2=CC3=C(C=C2O)OC(=O)C[C@@H]3C#C[C@@H](C/C(=C/C)/C(=O)O1)C4=CC=CC(=C4)CO)(C5CCC(=O)CC5)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
