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
-3.3398 -2.5925 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 1.6349 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 1.7012 -1.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 -3.1084 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2221 -1.7207 2.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -0.8272 -0.1293 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4117 0.4657 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9825 0.4068 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7670 -0.4259 -0.6876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6963 -0.1667 -0.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6107 -1.4074 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -1.5264 -0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5554 0.3718 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -0.0361 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 0.4232 0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5651 1.0484 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 -1.7167 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.9070 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4792 1.8766 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 -1.5193 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 -1.9173 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9141 0.9904 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 1.4619 -0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3240 -0.3632 2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 1.7001 -0.2692 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9966 2.0456 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6781 0.4729 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 -0.7407 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 1.7477 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7977 -0.4092 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -0.9472 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 0.3549 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 -1.9277 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 3.0104 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1539 2.5465 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 1.2096 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 0.5226 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 -2.3919 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 -0.7693 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 -1.8190 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 0.5221 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 0.5312 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 2.0987 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -2.1486 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 -2.4893 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 2.5171 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 2.2772 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -2.4866 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -0.8810 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 -1.7014 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4926 -2.0395 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -2.9048 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 1.5057 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 2.0518 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -0.2433 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 -0.0049 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 -1.4323 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 1.6160 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 3.1159 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 0.7565 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 -0.0402 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 1.4070 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3733 -0.4743 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8291 -1.6670 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 2.2652 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 -1.4810 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8612 -0.1677 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 0.1346 -2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8935 -0.6680 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1148 -0.8984 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 -1.9971 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 0.0958 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9922 0.3731 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 -3.0786 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 3.0862 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1039 3.1053 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 3.8863 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1750 2.6544 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 2.0470 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 3.5554 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2207 2.5854 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 2.5724 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1935 -3.7815 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 81 1 0 0 0 0
3 25 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 21 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 19 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 22 2 0 0 0 0
14 23 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 33 1 0 0 0 0
19 26 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 29 1 0 0 0 0
25 34 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
JPGOJQJBPLCRQP-HUVCIBQSSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)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
