3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
3.2337 2.6799 0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3836 -2.0692 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 -1.7379 -1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9714 0.1726 -1.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 3.1021 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 1.8971 1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 0.9210 0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2392 -0.3414 0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7993 -0.2626 1.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8690 0.4188 -0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4879 0.2517 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4845 1.5552 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 1.6386 -0.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7099 -0.3007 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 -0.0662 -0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2440 -0.3927 0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3478 -0.8185 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 1.6364 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 -1.6882 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 0.8661 -0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1032 1.3769 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 2.0502 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1710 -1.6324 -0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1212 -0.8143 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 0.5794 2.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 -1.7297 -0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0006 -2.4106 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 -0.6075 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3576 0.6129 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3795 -1.7864 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5976 0.4804 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8882 0.5507 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 -0.3975 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 1.9843 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 -2.9890 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 -2.7293 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 -1.1484 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -0.3880 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1166 2.5558 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 0.9728 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4727 1.9337 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 -0.4054 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -0.1940 2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 -1.8399 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 1.9767 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 2.4906 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -2.3335 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 -1.6205 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 2.3043 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 0.6625 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 1.8264 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 3.0067 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 2.2545 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 -1.9640 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 -1.2759 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 0.5171 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 0.2207 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 1.6401 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 -3.4051 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -2.5752 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 -0.2196 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 -0.8723 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -1.5519 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9576 1.5300 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 0.2299 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 -2.1825 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 0.0424 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5185 1.5698 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9628 0.5233 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7814 0.0109 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6258 1.6001 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0428 -0.0164 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1117 -0.4714 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 3.5028 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 -3.9009 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 -3.0374 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -3.0352 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4680 -3.0253 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2344 -2.3532 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2111 -2.8285 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 -3.7337 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8976 -2.6293 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3279 0.5165 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5379 3.8373 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 78 1 0 0 0 0
3 26 1 0 0 0 0
3 82 1 0 0 0 0
4 31 1 0 0 0 0
4 83 1 0 0 0 0
5 34 1 0 0 0 0
5 84 1 0 0 0 0
6 34 2 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 37 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 14 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 24 2 0 0 0 0
15 23 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 26 1 0 0 0 0
16 42 1 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 27 1 0 0 0 0
19 47 1 0 0 0 0
19 48 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 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
26 35 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 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,9R,10S,12aR,14bS)-1,8,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
HORZOECJYCGUOG-UHVFENMYSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)CO)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]([C@@]5(C)CO)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
