3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 99 0 1 0 0 0 0 0999 V2000
-4.3616 -1.4855 -0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 -0.0862 -0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 2.7594 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -2.5655 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -1.3065 -1.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3617 2.7104 -1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1702 1.0919 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4922 3.9029 0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 -0.3507 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4941 1.0926 -2.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 4.2056 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -3.4435 2.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 -3.4064 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6961 -2.5263 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 -0.5018 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9110 0.9360 0.8379 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8453 -0.1946 1.4917 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2455 1.0281 0.0460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5267 1.0279 0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0188 -0.2689 0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7468 1.9389 0.6595 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6505 -1.3858 1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3350 -1.3421 1.7995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9134 1.5087 0.7854 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8544 0.4692 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2962 -1.2522 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3628 0.6890 0.4964 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3626 1.3209 -1.4791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3140 -0.9907 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8930 0.1723 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 2.9131 0.3034 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0911 2.1066 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7483 2.1612 0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3127 -0.2779 -0.2947 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9084 -2.7691 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 0.7873 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7635 0.1132 -0.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7365 3.1850 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1769 2.5332 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1885 1.5027 0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5670 0.4279 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 0.6247 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 -3.5750 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 -2.6141 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -1.5398 -2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 -4.8954 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 -2.9599 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 -1.4703 -3.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 -0.9415 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 1.1509 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 0.6964 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 2.5922 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -1.9882 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 -0.8399 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 1.5078 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 0.7163 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -1.2161 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 -1.6711 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 0.4856 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -0.6954 3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 0.9832 3.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 3.0134 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0650 2.2964 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 3.0639 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 1.7781 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 2.2565 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 -1.2700 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6691 -3.3271 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 -3.3091 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -2.7829 2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 -0.7168 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4612 3.4912 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 2.6897 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1513 1.6519 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 3.3443 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 0.4405 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0687 1.1767 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -0.5557 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 0.9430 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 0.8886 -3.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 -0.4650 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4877 2.8289 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 4.7590 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8724 -5.0773 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 -5.6881 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -4.9134 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -2.8283 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -4.0064 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 -2.3320 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 -0.7138 -4.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -2.4402 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -1.2379 -3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 75 1 0 0 0 0
4 26 1 0 0 0 0
4 43 1 0 0 0 0
5 29 1 0 0 0 0
5 44 1 0 0 0 0
6 28 1 0 0 0 0
6 82 1 0 0 0 0
7 37 1 0 0 0 0
7 40 1 0 0 0 0
8 31 1 0 0 0 0
8 83 1 0 0 0 0
9 34 1 0 0 0 0
9 45 1 0 0 0 0
10 36 2 0 0 0 0
11 38 2 0 0 0 0
12 43 2 0 0 0 0
13 44 2 0 0 0 0
14 45 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
23 35 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
27 41 1 0 0 0 0
28 36 1 0 0 0 0
28 42 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 38 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
33 66 1 0 0 0 0
34 37 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
37 40 1 0 0 0 0
37 71 1 0 0 0 0
39 40 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
43 46 1 0 0 0 0
44 47 1 0 0 0 0
45 48 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 90 1 0 0 0 0
48 91 1 0 0 0 0
48 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,18S,20S,23S,24S,25R,26R)-10,14-diacetyloxy-3,23,26-trihydroxy-11,15,17,23,24-pentamethyl-4,22-dioxo-8,19,21-trioxaoctacyclo[13.11.0.02,12.05,11.07,9.016,25.018,20.020,24]hexacosan-13-yl] acetate
4.2 InChl
InChI=1S/C34H44O14/c1-10-17-20(32(7)33(8,42)29(41)48-34(32)26(10)47-34)23(40)18-16-19(25(43-11(2)35)28(31(17,18)6)45-13(4)37)30(5)14(21(38)22(16)39)9-15-24(46-15)27(30)44-12(3)36/h10,14-20,22-28,39-40,42H,9H2,1-8H3/t10-,14+,15-,16-,17-,18+,19+,20-,22+,23+,24-,25-,26-,27-,28-,30-,31+,32-,33+,34+/m0/s1
4.3 InChlKey
BWKYBGRKQMTOQL-MPOFNYKTSA-N
4.4 Canonical SMILES
CC1C2C(C(C3C2(C(C(C4C3C(C(=O)C5C4(C(C6C(C5)O6)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)O)C7(C(C(=O)OC78C1O8)(C)O)C
4.5 lsomeric SMILES
C[C@H]1[C@H]2[C@@H]([C@@H]([C@@H]3[C@@]2([C@H]([C@H]([C@H]4[C@H]3[C@H](C(=O)[C@@H]5[C@@]4([C@H]([C@@H]6[C@H](C5)O6)OC(=O)C)C)O)OC(=O)C)OC(=O)C)C)O)[C@]7([C@](C(=O)O[C@]78[C@H]1O8)(C)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
