3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108113 0 1 0 0 0 0 0999 V2000
-4.4929 -0.5382 0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8693 -2.2475 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6390 -1.6913 1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9459 1.7325 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9853 1.0396 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9274 3.5652 -0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 4.1394 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5760 -2.4580 1.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1313 -1.1686 -0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 -1.3561 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2945 -0.4166 0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1900 -0.9087 0.9247 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5054 -0.5116 -0.7842 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8605 -1.2932 -0.4457 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3612 -1.8583 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 -1.5417 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -2.3805 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 0.1909 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 0.0834 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 0.2885 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6450 0.6299 0.3268 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5261 -1.4546 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5717 -0.2771 -0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6453 -2.6141 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0996 -0.3157 0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8744 -0.8043 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -2.0592 1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 0.0633 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 0.4317 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 0.5970 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7985 2.1088 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 0.4577 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2287 2.6458 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 -1.6266 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -2.8636 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2887 1.5237 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0073 -1.4645 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3014 3.2334 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5357 3.7798 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2865 0.4219 -0.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7622 0.1235 0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6690 1.2160 -0.5067 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6782 2.7560 -0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1703 2.6140 -0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1160 4.0957 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0042 -2.3484 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 -3.5394 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 0.4843 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -0.3937 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 -2.6425 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 -1.0500 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 -3.3019 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -2.6617 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 0.9801 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -0.6557 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 0.5180 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 1.1889 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 0.5935 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 -1.8337 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7400 -2.3341 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1071 -3.3606 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 -3.1409 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 -2.3751 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 0.5430 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 0.0093 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5011 -1.5402 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -2.0581 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -1.9930 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -3.0493 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 0.9836 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -0.6879 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 0.9224 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 0.1733 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 1.2697 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 1.2367 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0573 2.7364 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5846 2.2079 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 0.9545 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7205 -0.2206 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 -2.5181 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 -0.7481 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 -1.6880 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 -2.8414 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -3.7114 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8845 -3.0872 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2582 1.9478 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4540 1.0338 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 4.0649 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0587 2.4809 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3060 3.6132 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7891 4.5791 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5180 4.2249 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5367 3.4146 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 0.3400 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1637 -3.0221 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9073 0.0730 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7528 1.1214 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 2.6655 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3603 2.8022 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4453 -1.2102 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 4.9328 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2143 4.2045 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9368 1.1255 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7308 3.4346 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 4.9975 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5548 -3.4449 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3037 -4.4548 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 -3.6030 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 40 1 0 0 0 0
2 37 1 0 0 0 0
2 95 1 0 0 0 0
3 37 2 0 0 0 0
4 40 1 0 0 0 0
4 43 1 0 0 0 0
5 42 1 0 0 0 0
5103 1 0 0 0 0
6 44 1 0 0 0 0
6104 1 0 0 0 0
7 45 1 0 0 0 0
7105 1 0 0 0 0
8 46 2 0 0 0 0
9 41 1 0 0 0 0
9 46 1 0 0 0 0
9100 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 25 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 21 1 0 0 0 0
18 29 2 0 0 0 0
19 29 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 28 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
21 58 1 0 0 0 0
22 26 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
23 37 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 33 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 36 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 36 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
40 41 1 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 96 1 0 0 0 0
42 44 1 0 0 0 0
42 97 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 98 1 0 0 0 0
44 99 1 0 0 0 0
45101 1 0 0 0 0
45102 1 0 0 0 0
46 47 1 0 0 0 0
47106 1 0 0 0 0
47107 1 0 0 0 0
47108 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1
4.3 InChlKey
VRFWJSCLROXBBW-FUHHSGJXSA-N
4.4 Canonical SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
4.5 lsomeric SMILES
-
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 |
| 海红豆 |
Sandal Beadtree |
Adenanthera pavonina |
7. 相关靶点
8. 相关疾病
