3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
3.7778 1.4238 -1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 1.3696 2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 1.1738 -3.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -1.8242 -1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.4475 1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 -1.9289 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -0.0226 -1.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 -0.3945 3.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 1.0229 -1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 2.9348 0.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1189 -3.0561 2.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 -1.2010 -0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4569 0.3826 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1823 -2.4405 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -4.1748 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 -2.8082 -0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 1.6292 -0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8587 1.0774 -0.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1850 0.5038 0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3414 2.1257 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9319 2.3198 1.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5404 0.1298 -1.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5239 2.6310 0.7904 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1431 0.3125 -2.0174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0567 2.4172 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 -0.5596 -1.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7632 3.3052 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 -0.5161 1.2476 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7956 3.4971 0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1667 3.3130 -1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 1.4470 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 -0.5847 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 0.1582 2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 2.7115 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 1.6868 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 3.9436 2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 -2.6902 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8264 -2.7370 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 -0.1855 -0.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4675 -3.5627 2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 -0.5994 -0.4941 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9052 -1.9665 0.1332 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4413 -2.4338 -0.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8530 -2.9907 -0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3770 -3.3916 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 0.2890 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 0.9332 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 2.8629 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6875 1.7404 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 -0.3483 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 3.0338 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 3.0586 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7680 -0.7538 -2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 3.6576 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 4.1851 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 -1.0373 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 4.4021 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 3.9447 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 2.9957 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 3.9746 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 0.7436 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 0.6180 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 -2.2520 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 4.4591 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 4.6473 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 3.0866 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3308 -2.5592 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4983 -2.5277 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 -3.7862 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 -0.0119 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2341 -2.9980 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1605 -4.3983 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 -3.9499 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8989 -0.6046 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 -1.8926 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 -2.2504 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0105 -3.2667 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2332 0.4056 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 -3.5551 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 -4.3544 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 -2.5003 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 -3.9434 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 -3.4303 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 24 1 0 0 0 0
3 62 1 0 0 0 0
4 26 1 0 0 0 0
4 63 1 0 0 0 0
5 28 1 0 0 0 0
5 37 1 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 32 2 0 0 0 0
8 33 2 0 0 0 0
9 35 1 0 0 0 0
9 39 1 0 0 0 0
10 34 2 0 0 0 0
11 37 2 0 0 0 0
12 39 1 0 0 0 0
12 43 1 0 0 0 0
13 41 1 0 0 0 0
13 78 1 0 0 0 0
14 42 1 0 0 0 0
14 81 1 0 0 0 0
15 44 1 0 0 0 0
15 82 1 0 0 0 0
16 45 1 0 0 0 0
16 83 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 32 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 33 1 0 0 0 0
28 56 1 0 0 0 0
29 34 1 0 0 0 0
29 36 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 35 2 0 0 0 0
31 61 1 0 0 0 0
34 35 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 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 41 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
41 74 1 0 0 0 0
42 44 1 0 0 0 0
42 75 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 76 1 0 0 0 0
44 77 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
4.2 InChl
InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,23-,25+,27-,28+,29?/m0/s1
4.3 InChlKey
BYBDRFPMKPUWDZ-TXPSYQKCSA-N
4.4 Canonical SMILES
CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
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
