3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 1 0 0 0 0 0999 V2000
-2.9119 2.7854 1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 1.4826 -2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 2.2789 2.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 -0.7525 1.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 -0.6261 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 -0.3636 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3186 1.7833 1.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 -0.3023 -3.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 0.6487 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9117 2.0656 -1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -2.5977 -1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4114 -1.3924 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 -0.7101 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9225 -3.4855 0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3928 -4.8471 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -2.5519 1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 2.3106 -0.1399 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2170 1.6337 0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6794 1.3866 -0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1612 2.3908 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1871 2.6620 -1.6009 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9829 1.3771 1.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3176 2.5529 -1.2415 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5350 1.2171 2.0481 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0764 3.4386 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 0.6340 2.2197 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1497 3.3686 -1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 0.1101 -0.9124 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7156 3.0858 -1.6398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3024 3.7537 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 1.5516 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 0.9881 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 0.4199 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7973 2.1697 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 1.4289 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 3.1882 -3.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 -1.9790 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7679 -0.8746 2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -0.6943 0.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8989 -2.5590 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7835 -1.3596 0.4694 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7318 -2.8483 0.1255 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2510 -2.7405 0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5381 -3.5298 0.7947 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1848 -3.8639 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -3.3363 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6228 -4.3143 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 -4.9835 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 0.6721 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 1.8991 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9819 3.3050 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 1.5437 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 0.4433 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 4.0884 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 4.0748 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 0.7177 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 3.4779 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 4.3803 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6626 -0.4995 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 4.0850 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 4.4901 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 3.6704 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2857 4.2054 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 1.0471 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 1.9134 3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 -1.1967 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 3.4609 -3.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 3.9603 -3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 2.2342 -3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 -1.9624 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4746 -0.6281 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 -0.4735 3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 -0.6923 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 -1.8453 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1302 -1.2152 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7098 -2.9992 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 -2.7267 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7240 -3.6248 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 -0.8238 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 -3.3108 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 -4.3666 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8119 -5.0431 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3249 -3.4851 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8486 -4.7829 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 -5.4523 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -5.7520 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -4.6723 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9797 -3.3537 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 -4.7732 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 -2.9443 1.5219 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 65 1 0 0 0 0
4 26 1 0 0 0 0
4 66 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 79 1 0 0 0 0
14 42 1 0 0 0 0
14 88 1 0 0 0 0
15 44 1 0 0 0 0
15 89 1 0 0 0 0
16 46 1 0 0 0 0
16 90 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 49 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 50 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 51 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 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 33 1 0 0 0 0
28 59 1 0 0 0 0
29 34 1 0 0 0 0
29 36 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 35 2 0 0 0 0
31 64 1 0 0 0 0
34 35 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 45 2 0 0 0 0
40 74 1 0 0 0 0
41 42 1 0 0 0 0
41 75 1 0 0 0 0
42 44 1 0 0 0 0
42 76 1 0 0 0 0
43 44 1 0 0 0 0
43 46 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
45 47 1 0 0 0 0
45 48 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
48 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 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,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-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/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1
4.3 InChlKey
AKSGLPBROCFVSE-TUHDNREHSA-N
4.4 Canonical SMILES
CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)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@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 十大功劳叶 |
leaf of leatherleaf Mahonia |
Folium Mahoe |
| 鸦胆子 |
Java Brucea Fruit |
Fructus Bruceae |
7. 相关靶点
8. 相关疾病
