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
-2.1080 -3.3578 -1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 -2.0144 -1.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1115 1.3809 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 0.3108 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2664 0.7476 3.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 1.2572 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 3.0990 1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 2.3267 -1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 -0.9317 1.0880 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1988 -1.6079 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5612 -1.9804 0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3056 -0.7097 1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6416 -1.8701 -0.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5164 -2.9188 -0.5320 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0062 -2.7463 -0.5901 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6932 0.4186 1.0804 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3792 -0.5160 -0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8207 -1.5313 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3278 -2.5845 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 0.2602 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -1.2014 -1.4390 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3201 -1.7436 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 -0.0097 2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 -2.9836 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 -2.8617 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 -1.5163 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 -1.5265 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 -1.2642 -1.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5043 0.7412 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 -1.8161 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4302 0.1126 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 2.6846 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 0.5411 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 1.2357 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 3.5157 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 1.8955 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 1.4276 3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 4.7437 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1994 5.5166 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 5.4766 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 -0.9071 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 0.0117 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7504 -3.6776 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -3.7368 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 0.8145 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 -0.6744 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 -3.2633 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1164 -1.8832 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 1.2537 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7364 -0.2402 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -0.1543 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 -1.4091 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 -2.8132 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 -1.6274 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -0.7083 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 0.7467 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -3.4752 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 -3.7846 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2322 -2.5349 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 -2.4567 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 -3.8056 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3916 -3.1130 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 -0.9540 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -2.5861 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -1.9959 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4293 1.1341 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 -1.0654 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 -1.8247 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 -2.7925 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 -0.0589 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 1.4337 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 3.0496 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5195 2.6555 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 1.0764 3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 2.5029 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0190 1.2216 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 6.3521 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 4.9121 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 5.9238 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 5.6866 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 4.9026 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 6.4265 -1.5606 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 2 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 77 1 0 0 0 0
39 78 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] 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C32H42O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-10,14,19-23,27-29,33H,11-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1
4.3 InChlKey
BGHFPZJLGAYVQC-QJBQBLRASA-N
4.4 Canonical SMILES
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C=C(C)C)C)CC(=O)OC)C
4.5 lsomeric SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)OC(=O)C=C(C)C)C)CC(=O)OC)C
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
