3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
0.2258 0.6086 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3953 -3.7105 0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6747 -1.0552 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 -0.9273 1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 1.9022 -2.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2423 4.3252 1.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 -2.1146 -0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0060 -1.6414 0.6921 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2380 -2.6383 0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1103 -0.8187 -0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7142 -3.0820 -0.5412 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5745 -2.7422 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -0.0187 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -3.7450 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 -3.8438 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 0.9705 0.6764 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5617 -1.0597 2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -1.2856 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 -1.8519 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 0.4655 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4716 -0.1875 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -3.2163 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 -0.1792 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1610 -2.9978 0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8973 -3.8346 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 0.1539 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -2.5791 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 2.4452 0.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8815 1.6031 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 3.3948 0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0332 -5.2899 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 -3.9539 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 2.6944 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 -0.5718 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 2.9615 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 4.6412 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 1.4863 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 1.8501 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 2.6946 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 3.1233 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 2.3611 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 4.2805 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4579 2.7670 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 4.6864 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1264 3.9297 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 -0.8203 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -2.1397 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3648 -3.2269 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 -1.9740 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -4.6401 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -4.0748 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9477 1.0457 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 -0.4624 2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8552 -1.8432 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 -1.7091 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 -2.0845 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -1.6199 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -0.8878 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 -0.6191 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 0.5723 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -3.7014 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 -4.0284 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -2.8217 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 0.3822 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3589 -2.0788 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 -0.3127 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 1.0213 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4821 -4.6884 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 -4.2155 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -3.5707 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5203 -1.9170 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 -3.4457 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 2.4928 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 1.2386 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 2.0650 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 3.7449 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 -5.8482 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9446 -5.3406 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 -5.8396 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 -2.9714 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 -4.6088 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 -4.3784 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0536 2.2489 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 3.4199 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 2.9356 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 3.9960 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 2.3798 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 -3.6701 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2890 5.3243 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6481 4.3753 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 5.1955 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1679 -1.7284 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 1.4205 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 3.1149 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 1.4387 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 4.8814 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 2.1709 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1629 5.5942 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5745 5.1480 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 37 1 0 0 0 0
2 24 1 0 0 0 0
2 88 1 0 0 0 0
3 34 1 0 0 0 0
3 92 1 0 0 0 0
4 34 2 0 0 0 0
5 37 2 0 0 0 0
6 45 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 16 1 0 0 0 0
13 23 2 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 24 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
16 52 1 0 0 0 0
17 23 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 27 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
24 27 1 0 0 0 0
24 65 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 35 1 0 0 0 0
28 73 1 0 0 0 0
29 33 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 94 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 95 1 0 0 0 0
42 44 2 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 45 1 0 0 0 0
44 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,25+,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1
4.3 InChlKey
RZHJGXXCTIXCRI-HLWIYMQRSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)COC(=O)C=CC6=CC=C(C=C6)O)C(=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(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C/C6=CC=C(C=C6)O)C(=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
7. 相关靶点
8. 相关疾病
