3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
4.5452 0.0209 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4931 1.2119 2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9517 -0.4664 2.3286 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2664 -0.8645 -1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 0.1728 2.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4897 -1.7345 2.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7884 -3.0476 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 1.3396 0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4122 0.1210 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1667 0.2824 -0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8189 1.0847 -0.4788 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5916 1.6599 -0.6648 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7073 2.6562 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7791 2.8194 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 1.9294 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -0.3627 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9843 -1.1748 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 -0.6422 -0.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8651 -0.8679 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8414 2.1077 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 0.3970 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4516 1.4753 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 0.6192 -1.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3093 1.8220 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 0.1392 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4621 -1.3285 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0459 -0.4322 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 1.2842 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2970 -2.0867 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2013 0.1713 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7782 -2.3323 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 2.6306 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 2.9080 -1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6795 -1.2582 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6589 0.3094 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9545 -2.3423 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2024 -3.7171 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9601 -0.0747 -0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5301 -0.7142 1.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0268 -0.9784 1.0152 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6719 -1.0125 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3237 -1.7245 -0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5302 0.0096 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 1.6091 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 3.5244 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 2.7120 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 3.7751 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 2.9033 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -1.2351 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 -2.0434 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9155 -0.5108 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 -1.3647 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 -1.6572 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 3.1200 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 2.1429 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 0.7026 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8698 2.4469 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 1.4208 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 0.8765 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 2.5796 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 1.9657 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 1.0313 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 -0.7078 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 -0.0515 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -2.3332 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 -1.3252 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -0.0448 -2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 2.3314 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7689 1.0169 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 0.6786 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6798 -2.7924 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1485 -2.3494 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8761 0.8658 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3208 0.3940 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 3.6163 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 2.0508 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 2.7934 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 2.4815 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4556 3.1363 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 3.8624 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7301 -1.4181 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7086 -1.3625 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 -3.1129 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 -1.3867 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9941 -2.5579 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5852 -4.5121 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2481 -3.9320 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 -3.7755 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3625 0.9396 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 1.1702 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9968 -1.6403 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5709 -0.0256 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1175 -0.0254 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7911 -1.5990 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4052 -1.8203 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7793 1.0146 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4400 -1.8948 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0209 -3.4963 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 38 1 0 0 0 0
2 35 1 0 0 0 0
2 90 1 0 0 0 0
3 35 2 0 0 0 0
4 38 1 0 0 0 0
4 41 1 0 0 0 0
5 39 1 0 0 0 0
5 96 1 0 0 0 0
6 40 1 0 0 0 0
6 97 1 0 0 0 0
7 42 1 0 0 0 0
7 98 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 23 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 26 2 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
18 51 1 0 0 0 0
19 27 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 34 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
38 39 1 0 0 0 0
38 89 1 0 0 0 0
39 40 1 0 0 0 0
39 91 1 0 0 0 0
40 42 1 0 0 0 0
40 92 1 0 0 0 0
41 42 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22+,23+,24-,25+,26+,27-,28+,32+,33-,34-,35+/m1/s1
4.3 InChlKey
HZLWUYJLOIAQFC-SYDNHJKWSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
4.5 lsomeric SMILES
-
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
