3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-1.0430 3.0227 1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -1.6766 1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 3.0892 -0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 1.8368 -1.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 -0.0601 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 2.8070 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 -2.5083 0.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 3.6653 1.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4086 -2.2891 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 -0.5944 -2.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 -1.6582 -1.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2680 -0.7402 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 1.0271 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 0.7342 1.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4642 0.7237 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1940 0.9087 0.8978 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9638 0.2027 -0.2011 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1735 2.3354 0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8973 -0.5629 1.8821 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2253 2.0266 -1.1114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9494 -1.1932 0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9290 2.0317 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 2.5214 -1.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3496 -1.0465 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 -0.2331 0.1316 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4959 -0.0234 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 1.1732 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2974 -1.9239 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -1.5568 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1528 3.0129 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8231 -0.7464 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1723 -1.6926 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5417 -2.9760 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 -1.0137 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 -1.1447 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 -1.5451 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3575 -1.6482 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 -1.9139 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9293 -3.0691 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3383 -1.2644 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8909 0.5682 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9307 1.3937 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 -0.0541 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 0.9180 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5428 -0.4483 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 1.8016 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2652 -1.8498 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6405 1.9267 2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 2.4317 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 3.5864 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 -0.3778 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 -2.0191 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -0.2988 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 -0.6184 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 0.9384 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6310 1.4112 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0677 2.1102 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 0.7549 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 3.8213 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 2.3021 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -2.5062 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 -3.6358 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3877 -3.6330 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 3.2424 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6357 -2.7509 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 -0.8668 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -1.6854 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -2.9846 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -1.3512 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1368 -3.3319 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8920 -3.1460 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -3.8183 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3612 -1.2335 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 -0.2899 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7827 -2.0077 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0263 1.0700 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8865 1.3028 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6262 2.4442 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 29 1 0 0 0 0
3 20 1 0 0 0 0
3 59 1 0 0 0 0
4 23 1 0 0 0 0
4 60 1 0 0 0 0
5 25 1 0 0 0 0
5 34 1 0 0 0 0
6 30 1 0 0 0 0
6 64 1 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 32 1 0 0 0 0
9 65 1 0 0 0 0
10 31 2 0 0 0 0
11 34 2 0 0 0 0
12 37 1 0 0 0 0
12 41 1 0 0 0 0
13 41 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 31 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
31 32 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 42 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid
4.2 InChl
InChI=1S/C29H36O13/c1-11(26(4,5)42-13(3)30)7-17(32)41-20-22-28-10-39-29(22,25(37)38)23(35)19(34)21(28)27(6)9-15(31)18(33)12(2)14(27)8-16(28)40-24(20)36/h7,14,16,19-23,33-35H,8-10H2,1-6H3,(H,37,38)/b11-7+/t14-,16+,19+,20+,21+,22+,23-,27-,28+,29-/m0/s1
4.3 InChlKey
HPJCIKYCFBCHLF-IVOVFOCPSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)O)O)O)C)O
4.5 lsomeric SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)O)O)O)C)O
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
