3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105108 0 1 0 0 0 0 0999 V2000
4.5911 1.1273 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4513 1.2807 -0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -3.0058 0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 -2.9661 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 3.0634 -1.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6028 1.8505 2.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -4.7480 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 -4.5225 -1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5067 5.1650 -1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 0.1202 0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7467 -1.0239 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0774 0.6808 -0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1166 -0.5719 -0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5690 -2.3520 -0.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6140 -1.9067 -0.8239 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2788 -1.2991 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6477 -0.2831 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 0.2741 0.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5334 0.2503 0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6541 1.4612 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 1.7826 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -2.0760 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -2.1780 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 -1.0506 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 -0.9970 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 -0.1747 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 1.3070 -1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 2.7679 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 2.9968 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 2.4785 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9493 2.1230 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -3.3386 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3917 -2.0376 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 3.2057 0.1710 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8423 2.7035 1.6181 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0060 2.5114 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 3.1672 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6338 3.2809 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0335 1.3669 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -4.2005 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 -4.2188 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -4.7658 2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -5.2096 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 4.1253 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 3.8363 -3.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7533 -0.6424 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -0.7739 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1262 -1.3670 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 -2.2786 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 -0.3241 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 0.7365 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 0.6603 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 0.0097 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 1.4281 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 1.5775 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 2.2043 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3875 1.3197 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -2.9485 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0700 -1.6778 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -2.4289 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -3.0285 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7507 -1.4394 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7072 -0.8703 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 -0.8028 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0134 -1.2434 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 -1.1270 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7964 0.5919 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 -0.1848 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 0.6674 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 2.2536 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 1.5246 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 2.7312 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 3.5523 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 3.6779 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 3.5522 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -3.9925 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 -2.7998 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 -3.9874 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 -1.0824 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 -2.6907 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 -2.4217 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 4.2707 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 3.6409 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 1.9693 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8901 2.0203 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2748 3.5392 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 3.1272 2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 4.2155 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1791 2.6546 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 3.8227 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0998 3.9937 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4086 2.9022 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4962 2.0064 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6347 0.4773 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8191 1.0058 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 2.2914 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -4.9401 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 -4.0785 3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -5.7202 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 -5.6894 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -5.9550 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 -4.7237 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 3.6799 -3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 4.6891 -3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 2.9555 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 30 1 0 0 0 0
2 19 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 34 1 0 0 0 0
5 44 1 0 0 0 0
6 35 1 0 0 0 0
6 96 1 0 0 0 0
7 40 2 0 0 0 0
8 41 2 0 0 0 0
9 44 2 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
14 22 1 0 0 0 0
14 32 1 0 0 0 0
15 23 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 52 1 0 0 0 0
19 25 1 0 0 0 0
19 53 1 0 0 0 0
20 28 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 29 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 34 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 35 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 34 1 0 0 0 0
30 36 1 0 0 0 0
30 37 1 0 0 0 0
31 35 1 0 0 0 0
31 38 1 0 0 0 0
31 39 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
39 93 1 0 0 0 0
39 94 1 0 0 0 0
39 95 1 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
42 97 1 0 0 0 0
42 98 1 0 0 0 0
42 99 1 0 0 0 0
43100 1 0 0 0 0
43101 1 0 0 0 0
43102 1 0 0 0 0
44 45 1 0 0 0 0
45103 1 0 0 0 0
45104 1 0 0 0 0
45105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5aS,6S,7R,9aS)-6-[2-[(3S,5aS,6S,7S,9aS)-7-acetyloxy-3-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-7-acetyloxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
4.2 InChl
InChI=1S/C36H60O9/c1-22(37)41-28-15-19-34(9)26(36(11,43-24(3)39)21-17-30(34)45-32(28,6)7)13-12-25-33(8)18-14-27(40)31(4,5)44-29(33)16-20-35(25,10)42-23(2)38/h25-30,40H,12-21H2,1-11H3/t25-,26-,27-,28-,29-,30-,33-,34-,35-,36+/m0/s1
4.3 InChlKey
KOEDNAUCAQUYGG-FYASTSEWSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H](CC[C@@]([C@H]2CC[C@H]3[C@@]4(CC[C@@H](C(O[C@H]4CC[C@]3(C)OC(=O)C)(C)C)O)C)(C)OC(=O)C)OC1(C)C)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
