3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102103 0 1 0 0 0 0 0999 V2000
-5.1591 0.1920 0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3627 0.2737 -1.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 -3.7121 -0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 0.9520 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 0.7211 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 4.0405 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 -1.0315 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2507 -0.8227 -2.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6906 0.7413 -0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 0.0460 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6072 -2.1827 0.9453 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0482 -0.7276 1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1026 1.0833 -1.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6176 -1.3633 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4939 -2.4311 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6809 0.9296 -0.7943 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0385 -0.3582 2.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 1.9744 -1.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5502 -3.2030 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 2.4887 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 1.7336 -0.5649 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5162 1.0789 2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 -0.5461 3.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 1.9752 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 2.9919 -0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0116 2.8236 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 -0.5464 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 1.8443 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 5.3161 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6164 -0.5319 1.7307 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6827 -1.1776 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9193 -0.5423 0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8410 1.6860 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 0.7080 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1791 -1.6618 -0.5938 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3608 0.7468 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 -1.9145 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9544 -0.6315 2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -1.4577 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 -2.3549 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6847 -1.7530 -2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -0.2708 2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -3.8001 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 -1.3262 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 -2.3574 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0620 -0.5726 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 0.9781 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 -1.5564 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 -1.5157 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 -2.4505 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 -0.0500 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7363 -1.0012 3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9820 2.9624 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5827 -3.0501 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2632 -4.2277 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5279 -3.1357 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0364 3.2608 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 2.7127 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 2.6155 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 1.4236 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8590 -0.5557 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5927 1.3132 3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5069 1.2270 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8303 1.8061 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 -0.1912 4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 -1.5979 3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8759 0.0150 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 -3.8375 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 2.3424 -3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6224 2.6309 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 0.9701 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 1.8665 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 3.3004 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 3.5530 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 1.1127 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 5.4845 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 5.4427 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 6.0742 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 -1.4447 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9925 -0.7338 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 2.3943 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9737 0.7469 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 1.6249 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 -2.6089 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -2.1492 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7872 -0.6995 3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5854 0.2429 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5075 -1.5280 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3904 -0.4353 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7729 -1.8735 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 -2.6189 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4281 -0.8628 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -0.1659 3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 -0.1724 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 -1.2874 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0821 0.7466 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 -4.4352 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 -3.9805 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 -4.1399 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 -2.4155 -3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 -0.8573 -3.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -1.0907 -4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 61 1 0 0 0 0
3 15 1 0 0 0 0
3 68 1 0 0 0 0
4 16 1 0 0 0 0
4 72 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 27 2 0 0 0 0
8 31 1 0 0 0 0
8 44 1 0 0 0 0
9 32 1 0 0 0 0
9 96 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
12 17 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 25 1 0 0 0 0
21 60 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 26 1 0 0 0 0
25 73 1 0 0 0 0
26 28 2 0 0 0 0
26 74 1 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
28 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
30 38 1 0 0 0 0
30 79 1 0 0 0 0
31 37 2 0 0 0 0
32 35 1 0 0 0 0
32 80 1 0 0 0 0
33 36 2 0 0 0 0
33 81 1 0 0 0 0
34 36 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 39 1 0 0 0 0
35 41 1 0 0 0 0
35 84 1 0 0 0 0
36 42 1 0 0 0 0
37 40 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 40 2 0 0 0 0
39 89 1 0 0 0 0
40 43 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
44100 1 0 0 0 0
44101 1 0 0 0 0
44102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
4.2 InChl
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1
4.3 InChlKey
XDHNQDDQEHDUTM-JQWOJBOSSA-N
4.4 Canonical SMILES
CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C
4.5 lsomeric SMILES
C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)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
