3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105110 0 1 0 0 0 0 0999 V2000
8.4379 -1.1914 -0.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.8253 -2.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 4.2174 1.3286 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 -2.1946 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 -0.2019 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 0.0876 -1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 -1.0015 -0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -2.3779 2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1838 -3.3649 1.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3004 -3.8652 -1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 -1.1134 -3.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 -0.3369 0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8331 0.2823 -0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1511 -0.5605 -0.8359 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7543 0.8383 0.9721 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7980 -0.9686 0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5776 -0.9139 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 1.5602 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -1.7743 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2520 -1.5693 0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1765 2.3130 -0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0931 0.8167 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 0.3700 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 0.2204 1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 1.6275 0.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5803 1.1380 2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 -1.5202 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1593 -0.6027 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7933 1.4978 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -1.7724 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5719 -0.1950 -1.7000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1253 3.8754 0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4578 1.9207 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 2.5418 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5322 4.4942 -0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8391 -1.6443 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -3.0069 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 3.5354 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 0.4229 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0773 4.5489 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7751 5.8407 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -1.3575 0.3164 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2855 -1.9120 1.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1180 -3.0654 0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6706 -2.1224 -1.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7317 -2.6994 -0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2806 -1.6416 -2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2306 1.1775 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 -0.0191 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -0.1087 2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 -1.4997 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 -2.6971 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 -2.0843 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 2.2237 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 1.5379 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 0.0209 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 1.3383 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 0.6082 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -0.6897 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -0.0854 2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2684 1.9937 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 0.6013 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -1.1881 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -2.2423 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 -2.1029 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3521 0.3117 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 1.9771 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 -1.5884 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 -2.0236 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -2.6826 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6159 -1.0341 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 2.4296 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 2.7007 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 1.5113 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 3.1184 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 1.9853 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 4.6946 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2573 -2.2776 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9160 -0.6499 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3167 -3.4385 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0122 -3.0648 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6612 -3.6796 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 2.9743 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 4.0985 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 4.2478 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 4.3189 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 5.6391 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8931 -1.2955 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 5.7235 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 6.2882 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 6.5566 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 1.0627 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 5.1669 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0631 -3.1521 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5431 -2.0946 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9396 -1.1155 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5109 -3.9757 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 -2.8743 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5422 -1.9769 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 -2.7484 3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7632 -2.4561 -3.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0076 -0.8419 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7004 -4.0906 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8899 -3.5783 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 -0.8072 -4.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 88 1 0 0 0 0
2 31 1 0 0 0 0
2 92 1 0 0 0 0
3 32 1 0 0 0 0
3 93 1 0 0 0 0
4 36 1 0 0 0 0
4 94 1 0 0 0 0
5 39 1 0 0 0 0
5 42 1 0 0 0 0
6 39 2 0 0 0 0
7 42 1 0 0 0 0
7 45 1 0 0 0 0
8 43 1 0 0 0 0
8100 1 0 0 0 0
9 44 1 0 0 0 0
9103 1 0 0 0 0
10 46 1 0 0 0 0
10104 1 0 0 0 0
11 47 1 0 0 0 0
11105 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 29 2 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 28 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 32 1 0 0 0 0
21 54 1 0 0 0 0
22 29 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 31 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 34 1 0 0 0 0
25 39 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 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
30 70 1 0 0 0 0
31 71 1 0 0 0 0
32 35 1 0 0 0 0
32 40 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 38 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 38 1 0 0 0 0
35 41 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 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
42 43 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 96 1 0 0 0 0
44 46 1 0 0 0 0
44 97 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 98 1 0 0 0 0
46 99 1 0 0 0 0
47101 1 0 0 0 0
47102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1
4.3 InChlKey
WKKBYJLXSKPKSC-JVJIQXRHSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
C[C@@H]1CC[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)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 粗叶悬钩子 |
Roughleaf Raspberry |
Rubus alceaefolius |
| 覆盆子 |
Rubi Fructus |
- |
| 华山矾 |
Chinese Sweetleaf |
Symplocos chinensis |
| 沙棘 |
fruit of seabuckthorn |
fructus hippophae |
| 水杨梅 |
Japanese Avens |
Geum japonicum |
| 尾叶香茶菜 |
Taillikeleaf Rabdosia |
Rabdosia excisa |
| 夏枯草 |
fruit -spike of Common Selfheal |
Spica Prunellae |
| 小叶悬钩子 |
Small-leaf Raspberry |
Rubus taiwanicolus |
7. 相关靶点
8. 相关疾病
