3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100105 0 1 0 0 0 0 0999 V2000
4.2106 -1.8494 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3384 0.7130 1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -4.3385 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2504 -0.4108 -2.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4995 1.0483 -2.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -0.9426 2.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6743 3.1994 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3685 -1.0878 -0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2525 -0.1288 -0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2638 -0.4965 -0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7777 -0.7295 0.1321 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4752 -2.0040 0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9606 -2.5690 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 -2.5150 0.0263 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5153 -2.9076 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0764 0.7765 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 0.3679 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 1.3535 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5162 1.2980 0.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9346 -1.6123 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5380 0.3515 -0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5313 -0.9004 -2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 -1.5430 0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3470 -1.0944 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 -0.0690 0.5314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6440 -0.1964 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 1.6694 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 -1.0140 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 1.6791 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9925 0.8231 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3458 2.1985 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 -3.9156 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 -2.6975 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3219 1.1752 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3470 0.3890 -2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6609 2.3527 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5090 3.5816 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 -1.0694 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 -0.3874 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 0.4384 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8949 1.1648 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6560 1.3531 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0464 1.6446 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5945 2.0402 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9848 2.3317 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7589 2.5295 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 -0.2535 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 -2.0709 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 -2.8414 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -3.2395 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -3.9596 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 -2.8472 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 0.3528 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 1.4225 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3006 1.6945 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 1.9784 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5377 2.2416 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -2.6307 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 -1.7265 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 0.0850 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 -1.6466 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -1.0320 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 -1.6752 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5499 -1.1678 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0663 -1.7704 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 0.1442 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 0.0977 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4925 -1.0483 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 0.6382 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3300 2.7249 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3897 -2.0342 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 -0.3284 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -0.9172 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 0.8139 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 2.4354 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2045 1.6964 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7021 0.0514 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 -4.6712 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 -3.8723 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 -1.7554 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9771 -3.3697 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 -3.1131 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3155 0.2549 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3488 1.5596 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 1.6468 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6836 2.7151 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9778 3.0649 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 1.3970 3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3051 3.5652 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5296 3.9591 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8263 4.3116 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 -4.8908 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 -0.4002 -3.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8701 -0.6115 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9736 0.6028 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7549 1.0094 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2376 1.4971 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 2.1921 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8901 2.7102 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3568 3.2433 -2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 38 1 0 0 0 0
2 25 1 0 0 0 0
2 85 1 0 0 0 0
3 32 1 0 0 0 0
3 92 1 0 0 0 0
4 35 1 0 0 0 0
4 93 1 0 0 0 0
5 35 2 0 0 0 0
6 38 2 0 0 0 0
7 46 1 0 0 0 0
7100 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 19 1 0 0 0 0
16 27 2 0 0 0 0
17 25 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 27 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 57 1 0 0 0 0
20 24 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 34 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 94 1 0 0 0 0
40 41 1 0 0 0 0
40 95 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
43 97 1 0 0 0 0
44 46 2 0 0 0 0
44 98 1 0 0 0 0
45 46 1 0 0 0 0
45 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)26(27(39)21-34)12-13-30-35(3)22-28(42)32(36(4,23-40)29(35)15-16-38(30,37)6)46-31(43)14-9-24-7-10-25(41)11-8-24/h7-12,14,27-30,32,40-42H,13,15-23H2,1-6H3,(H,44,45)/b14-9+/t27-,28+,29+,30+,32-,35-,36-,37+,38+,39-/m0/s1
4.3 InChlKey
ZDHQMVKMQGQHJQ-YTYGKHDWSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C
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
