3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
6.6623 0.4414 0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 1.8609 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3512 2.4136 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1485 2.9187 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8612 2.6030 1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 -1.2489 -0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4436 0.0027 -0.6057 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8959 0.1068 -0.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3469 -0.9111 0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1178 -0.9543 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9523 -2.1713 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -2.3251 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 -1.0189 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 0.1420 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 0.1344 -0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1726 -1.2490 -0.7181 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2652 -2.1706 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 1.4058 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 -2.4256 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 1.0459 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 -2.0171 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 0.4315 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6469 -0.4535 -2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 1.3896 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -0.3326 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 1.0145 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 0.6531 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 -1.5287 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 0.8453 0.8732 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4297 -0.2894 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 -1.7527 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 -1.7937 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -1.2317 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 0.9329 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0226 2.1670 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2581 1.6642 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4984 1.7009 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 0.6232 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -0.4967 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -3.1710 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 -1.7835 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -2.9759 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -2.8550 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8941 0.8559 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 -2.0806 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6655 -3.0695 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 1.8414 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 2.1009 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 -2.6618 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -3.3402 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 -2.2385 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -2.9990 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 -1.4761 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 0.8074 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5098 0.0217 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 -1.5298 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 -0.1970 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 1.1503 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 2.4194 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 -0.0379 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 -1.0725 2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 0.5624 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 1.7291 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 -0.0725 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 1.5818 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 -1.9099 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0739 -2.3230 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 0.0462 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3930 -0.5792 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3457 -1.9344 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 -2.7308 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1614 -1.1846 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 -1.4073 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -2.8639 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 -1.7072 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -1.0405 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7851 -2.1922 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1020 -0.4540 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5033 1.0787 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 0.0159 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0040 1.7718 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5301 3.2696 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2396 1.5357 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2039 0.9420 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9699 2.6836 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 36 1 0 0 0 0
2 20 2 0 0 0 0
3 35 1 0 0 0 0
3 82 1 0 0 0 0
4 35 2 0 0 0 0
5 36 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 22 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 26 2 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 35 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
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
36 37 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
4.2 InChl
InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1
4.3 InChlKey
FTQDJVZNPJRVPG-XWEVEMRCSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黄甘草 |
Yellow Licorice |
Glycyrrhiza kansuensis |
7. 相关靶点
8. 相关疾病
