3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-7.1585 -0.9703 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4859 -3.1269 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -1.5750 1.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 2.9535 -0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.5328 -2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 1.0098 -0.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4361 -0.3480 -0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9923 -0.2671 -0.6318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7736 0.6672 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6740 0.5941 0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5467 1.8876 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -0.3323 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 1.9929 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 0.5838 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 -0.3880 -0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6155 -1.2477 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5853 -1.7035 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 1.9720 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 0.9334 0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4908 1.8228 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 1.7487 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 -0.8968 0.5228 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8698 -1.1697 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 0.2744 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 -1.7613 -0.5709 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6268 -0.0041 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 -1.6391 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2613 0.6837 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 -1.8483 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8869 -0.5069 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 1.2418 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8972 1.3889 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 1.8113 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8822 -2.5697 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -2.7439 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 -0.8815 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 0.0988 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 2.8998 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 1.4885 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5076 2.5973 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 2.5543 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 -0.5870 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 -1.0116 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 -2.2930 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -2.2032 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -2.3198 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 2.5718 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 2.6023 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 2.8334 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 1.3484 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 1.9784 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 2.7288 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 1.2513 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5252 -1.3456 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 -1.8556 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 1.3581 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 0.0187 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -0.1406 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 -1.4978 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 -0.2006 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 0.6319 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 -0.9692 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0996 -2.5306 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3076 0.5010 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9052 1.5566 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 -0.2970 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9478 -0.5783 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5671 2.3215 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 1.1009 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2510 0.8033 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4647 2.3907 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8069 0.8964 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9718 1.5242 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3723 -3.5047 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 -1.9465 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9147 -2.8217 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3565 -2.8885 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -2.3052 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 -3.7342 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4095 -1.9091 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1700 -3.3905 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -0.8401 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6153 3.5342 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 80 1 0 0 0 0
2 25 1 0 0 0 0
2 81 1 0 0 0 0
3 27 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 23 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 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 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-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/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
XJMYUPJDAFKICJ-YZTGESMESA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)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]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)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
中文名称 |
英文名称 |
拉丁文名称 |
阿江榄仁 |
- |
Terminalia arjuna |
覆盆子 |
Rubi Fructus |
- |
漏芦 |
Uniflower Swisscentaury Root |
Radix Rhapontici |
台湾枇杷 |
Taiwan Loquat |
Eriobotrya deflexa |
7. 相关靶点
8. 相关疾病