3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 1 0 0 0 0 0999 V2000
-0.6274 2.9683 2.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 1.2119 1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -0.8221 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2687 -0.0589 1.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 -0.2181 -4.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 -1.2718 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 -2.1164 4.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3514 -1.8422 -2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 -0.6258 1.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 1.5545 -1.0656 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3175 1.8388 0.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3304 1.8967 -0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1354 1.0194 -1.3894 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5963 2.2542 1.1528 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3038 2.8278 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1125 2.3397 0.6809 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4447 0.4627 -1.2797 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6342 1.1316 0.9571 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5086 1.0163 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 2.4430 2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7823 0.7757 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 0.3376 0.7939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6853 2.7778 -1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3434 0.6441 -2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 3.1322 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 3.6059 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 0.1990 1.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7495 0.8137 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.0228 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -0.4034 -3.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -0.9348 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 1.3010 -2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5601 -1.8918 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3063 -0.8479 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 -2.2987 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 -0.8762 3.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0263 -3.1544 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -2.0547 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 -2.9762 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -1.1396 -4.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 -3.0499 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 -4.2978 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 -5.6943 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 0.8736 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 0.0698 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 3.8143 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8178 3.1298 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 0.4082 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 1.4932 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 3.1387 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 1.4986 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 1.6026 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -0.0872 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 -0.6194 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 2.6412 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 3.7024 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 2.9530 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 1.5162 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 0.1955 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 2.8959 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 3.6461 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 3.8680 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7001 3.5835 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 4.4277 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 3.8808 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0040 1.1301 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 -1.0174 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5481 0.4389 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 2.0966 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 1.6860 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 0.4868 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 -2.7405 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -0.0731 4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -2.8769 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -1.8307 3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -2.3418 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 -4.0155 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 -0.6950 -5.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 -2.0684 -4.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 -1.3450 -3.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 -2.6926 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -2.3522 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 -4.0012 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 -4.2578 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 -5.7483 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 -6.2448 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -6.2070 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 30 1 0 0 0 0
5 40 1 0 0 0 0
6 30 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 24 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 28 2 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 30 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 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
31 35 1 0 0 0 0
31 36 2 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 41 1 0 0 0 0
37 42 2 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
42 43 1 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-5-(furan-3-yl)-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/C34H44O9/c1-9-17(2)31(37)42-24-14-23(41-19(4)35)32(5)16-40-28-29(32)33(24,6)22(13-25(36)38-8)34(7)26-18(3)12-21(20-10-11-39-15-20)27(26)43-30(28)34/h9-11,15,21-24,27-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24+,27-,28-,29+,30-,32-,33+,34-/m1/s1
4.3 InChlKey
IWERWMCSIQZTFD-GNIJKUFRSA-N
4.4 Canonical 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[C@@H]5C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
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
