3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
1.0755 -3.4440 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -1.7937 1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 1.2010 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -0.0387 2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 0.9708 -3.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 2.1543 -1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 2.6946 -0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0832 2.6933 0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 -1.1243 -0.9410 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5397 -1.7820 0.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1474 -1.8306 -0.7244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0847 -0.7002 -1.0837 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8902 -2.2112 0.9954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6668 -2.9818 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8061 -2.6143 0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4215 0.1090 -0.8903 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7934 -0.9630 1.0690 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3939 -1.1952 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -2.8255 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 -0.2210 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1624 -0.8540 1.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8845 -2.0377 -2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4054 0.0186 -2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -2.8379 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 -3.3323 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 -1.0192 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 -0.9720 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 -0.6232 0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5168 1.1835 -2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 -1.2692 -1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 0.8111 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 2.3218 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9795 1.9069 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1317 1.3362 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 3.0366 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 3.0325 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 1.9949 -4.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 2.9520 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 3.7327 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 4.5212 2.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -1.0059 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 0.0771 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8686 -3.7939 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 -3.5320 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 0.4373 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 -1.2522 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0192 -3.5861 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1664 -2.0705 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 0.6719 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3650 -0.8423 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 0.1498 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 -1.6795 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -2.0826 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -3.0656 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 0.4206 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -0.6620 -3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 -3.5068 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -3.4812 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6452 -2.3564 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 -4.2048 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 -3.0066 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -3.6864 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7377 -2.0011 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 -0.3243 2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4004 -1.2494 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 0.6803 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 -2.1595 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9641 -0.4171 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 -1.4053 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 1.9058 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1209 0.9074 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 4.0916 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 1.8760 -5.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 1.8815 -3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6949 2.9930 -4.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 3.7533 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 3.0347 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 1.9930 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3616 3.7327 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 4.2074 3.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 4.3924 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 5.5856 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 66 1 0 0 0 0
5 29 1 0 0 0 0
5 37 1 0 0 0 0
6 29 2 0 0 0 0
7 32 2 0 0 0 0
8 34 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
12 23 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 26 2 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 27 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 29 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 31 1 0 0 0 0
28 65 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
35 38 1 0 0 0 0
35 39 2 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 40 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1
4.3 InChlKey
MJNRBOGIPLCVIM-LJEOTECVSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)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
