3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
107112 0 1 0 0 0 0 0999 V2000
-5.1895 0.8230 -0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 0.0611 -2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 1.9960 2.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2283 2.5919 -0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0085 1.3256 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0558 -1.3367 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -4.0533 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3345 -3.0756 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0444 1.3801 1.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4800 -0.2607 1.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7947 -3.0553 1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3892 -3.9265 -1.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 1.8525 -0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8917 0.9434 -1.1371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5928 0.6262 -0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8053 1.2874 0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5480 1.8834 -0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6782 2.8395 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 2.0996 -0.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7183 3.1709 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4666 0.1270 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -0.4033 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -0.3626 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 -0.2595 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8436 2.4260 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 0.9040 0.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7792 0.6978 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9700 2.6392 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 -0.2817 -1.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1740 1.9595 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 1.5513 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -0.5758 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4081 0.7427 1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 -1.4416 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 0.3854 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 2.8230 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 2.9907 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4568 -2.0636 1.0698 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5491 -1.0052 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3526 1.6055 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7160 -2.8015 2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5296 -3.1041 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 -0.2097 0.2945 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2573 0.3466 0.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1395 -0.7416 1.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7353 -2.4192 0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1581 -1.9956 0.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5307 -5.1075 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 -3.5986 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 0.0757 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 1.3344 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 3.7753 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 2.4265 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 3.8362 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 3.7533 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 -0.9725 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 -1.0085 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 -0.0413 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -1.3387 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -0.6667 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 3.1930 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 2.9317 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 0.2250 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 2.0720 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 3.5837 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 2.9335 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6350 -1.2782 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 2.8387 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 1.5589 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 1.3086 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 1.1811 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 2.6405 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 -1.3826 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 1.5458 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 0.2537 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 -0.0006 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 -1.0836 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2650 -2.1885 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9172 0.3263 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9805 1.0624 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7120 2.9612 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 3.8110 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5976 3.2120 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 2.5375 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 3.9532 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8017 -0.9197 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4825 -1.2882 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -0.6242 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8002 -2.0950 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6469 -3.3794 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9088 -3.5006 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 -0.5145 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6794 2.4387 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5546 3.0581 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7589 0.8107 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8158 -0.9809 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1644 -2.7118 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7494 -1.8058 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5916 0.9906 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7303 -5.7961 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4785 -5.6539 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3101 -4.7018 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2332 -3.3352 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2176 -4.4770 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7906 -0.0223 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2699 -3.2407 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4109 -4.6751 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 43 1 0 0 0 0
2 29 1 0 0 0 0
2 88 1 0 0 0 0
3 36 1 0 0 0 0
3 93 1 0 0 0 0
4 40 1 0 0 0 0
4 94 1 0 0 0 0
5 40 2 0 0 0 0
6 43 1 0 0 0 0
6 46 1 0 0 0 0
7 42 1 0 0 0 0
7 48 1 0 0 0 0
8 42 2 0 0 0 0
9 44 1 0 0 0 0
9 99 1 0 0 0 0
10 45 1 0 0 0 0
10105 1 0 0 0 0
11 47 1 0 0 0 0
11106 1 0 0 0 0
12 49 1 0 0 0 0
12107 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
15 23 1 0 0 0 0
15 50 1 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 27 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 32 2 0 0 0 0
22 29 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 32 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 34 1 0 0 0 0
24 60 1 0 0 0 0
25 30 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 35 1 0 0 0 0
26 40 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 38 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 39 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
38 42 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
43 44 1 0 0 0 0
43 92 1 0 0 0 0
44 45 1 0 0 0 0
44 95 1 0 0 0 0
45 47 1 0 0 0 0
45 96 1 0 0 0 0
46 47 1 0 0 0 0
46 49 1 0 0 0 0
46 97 1 0 0 0 0
47 98 1 0 0 0 0
48100 1 0 0 0 0
48101 1 0 0 0 0
48102 1 0 0 0 0
49103 1 0 0 0 0
49104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C37H58O12/c1-32(31(46)47-6)11-13-37(30(44)45)14-12-35(4)19(20(37)15-32)7-8-24-33(2)16-21(40)28(34(3,18-39)23(33)9-10-36(24,35)5)49-29-27(43)26(42)25(41)22(17-38)48-29/h7,20-29,38-43H,8-18H2,1-6H3,(H,44,45)/t20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34-,35+,36+,37-/m0/s1
4.3 InChlKey
OHDFISPWADYJIW-ZKVNBNTASA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
4.5 lsomeric SMILES
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2C1)C)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 |
| 牛蒡子 |
achene of Great Burdock |
Fructus Arctii lappae |
| 商陆 |
Pokeberry Root |
Radix Phytolaccae |
7. 相关靶点
8. 相关疾病
