3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
0.8011 -1.1957 2.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 0.5711 0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 -1.1468 1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 -0.1268 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -1.7704 -1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -2.7326 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -0.5947 -1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -4.4168 2.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 -0.3363 -0.4574 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3909 -1.8031 0.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3105 0.1768 -0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2405 -2.2189 1.3900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7185 -2.2008 1.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9211 -2.0152 0.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4032 -0.9048 -0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6645 -0.3450 -1.9832 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7197 -1.4661 -0.9719 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8030 -1.6576 0.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8063 1.4190 -1.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8332 -1.3558 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3439 0.1052 0.6034 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3418 1.3916 -0.8863 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6014 -0.0938 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 -3.0981 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 2.7728 -0.6896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1027 1.0041 -2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 -2.2506 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 1.1238 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1437 2.1165 -1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 3.3022 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 3.8511 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 2.5108 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -3.6712 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 -1.7147 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 4.6341 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 3.6418 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 4.6562 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 3.8385 2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -2.5236 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 0.5164 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 -3.0095 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 -3.0474 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -0.7049 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 -0.9809 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 1.2087 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 -1.0618 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 -2.3351 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 1.7279 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -3.1115 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 -2.7666 3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 2.5874 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 1.5349 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 1.6693 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 0.8602 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 1.1926 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 0.7468 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 -1.2462 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 -2.3466 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 1.8552 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 1.8528 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0838 3.1996 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 3.4577 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 2.5488 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 4.3698 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 4.6113 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 3.4317 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2432 2.6011 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 2.6302 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 -4.1853 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 -4.2526 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 -3.7160 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -4.9725 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0763 -2.3067 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 -0.6937 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1717 5.4314 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 4.8942 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 3.4221 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 4.5764 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 4.3318 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 5.6979 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 2.8697 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 4.3759 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 57 1 0 0 0 0
6 18 1 0 0 0 0
6 58 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 72 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
22 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 33 1 0 0 0 0
27 34 2 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 35 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 36 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 73 1 0 0 0 0
34 74 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 38 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 38 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-one
4.2 InChl
InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21-,23-,24+,25-,26-,27+,28?,29-,30-/m1/s1
4.3 InChlKey
YTMZOVBDBJZQRD-XHALJWPZSA-N
4.4 Canonical SMILES
CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7=O)C)C5(O2)C(CC4(O3)C(=C)C)C)O)O)CO
4.5 lsomeric SMILES
C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H](C7=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO
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
