3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
2.4596 -3.4947 -0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -0.7509 0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 0.6001 -2.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 -3.0654 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -0.9175 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 1.5778 0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0151 1.1114 2.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5267 -2.3829 1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 2.2940 -3.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 -4.1239 2.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 0.6883 -1.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 2.4283 2.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 2.4333 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 -0.5132 -0.7445 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8005 -1.2095 -0.9844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8006 -1.4804 -0.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5377 -2.8245 0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9484 0.7385 -1.6168 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9340 -2.3610 0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9092 2.1503 -0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0364 -0.1963 -0.8963 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1540 -3.4307 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 2.6496 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -2.3338 -1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 0.7634 0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8833 -1.8201 -2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 1.6900 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 2.2289 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 2.0349 1.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2550 1.5556 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4813 4.1023 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 2.8452 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 0.8334 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -1.5379 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6505 1.6084 -3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -4.0738 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 -0.1388 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6672 2.3613 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0935 -1.2119 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 1.7664 -2.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 -5.1388 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 1.4428 2.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 -0.4461 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 3.1531 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 0.3950 3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 -0.1726 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -2.9488 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2675 0.7495 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -1.9003 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 2.9099 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 0.3763 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -3.9676 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -4.2251 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 -2.5151 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 -2.0544 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 0.1056 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8517 -2.3061 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -1.0527 -3.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 -2.5775 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 3.2489 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 1.5876 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 2.9743 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 4.2100 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 4.7921 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 4.4710 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 2.0128 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 3.6938 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 3.0742 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 0.5929 3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 1.4512 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 -0.1118 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 -1.8561 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1491 -0.1611 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8387 -1.3690 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 2.0552 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4533 2.5514 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6253 0.8314 -3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7357 -5.5545 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -4.7205 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 -5.9423 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6633 -0.4886 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7474 -1.4066 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0147 0.3258 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 4.0693 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 3.4461 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 2.5656 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 0.1349 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 0.7914 4.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 -0.5069 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 25 1 0 0 0 0
6 38 1 0 0 0 0
7 29 1 0 0 0 0
7 42 1 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 37 2 0 0 0 0
12 38 2 0 0 0 0
13 42 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
20 50 1 0 0 0 0
21 25 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
23 27 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
30 33 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 39 1 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
37 43 1 0 0 0 0
38 44 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 45 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
45 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11,12-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
4.2 InChl
InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(42-17(4)35)28-31(10,23(41-16(3)34)12-24-32(28,13-39-24)45-20(7)38)29(44-19(6)37)27(43-18(5)36)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24+,26+,27+,28-,29-,31+,32-/m0/s1
4.3 InChlKey
GHSKUVKACGPNGN-CZYGJQDOSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)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
