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
-6.4108 -0.4023 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 2.2190 -1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 0.2918 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4177 -2.6848 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1886 0.5538 -0.8154 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6140 0.3431 -0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0863 1.1062 0.6516 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9258 1.0652 0.4957 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0549 -0.4505 0.6946 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6468 -0.3944 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4271 0.9547 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -1.1091 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5139 0.9872 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 -1.1667 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2216 0.9056 0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8583 0.8207 1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2921 0.3516 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8532 -0.7457 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 -1.6578 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9939 -0.3727 -0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3706 -0.7030 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 1.6362 -1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 2.1078 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8614 -1.6443 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 2.0734 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7634 0.9245 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 -1.2887 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4126 -0.3348 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 2.1655 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0988 1.1646 1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 1.0739 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 -2.8331 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3380 -1.8170 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9930 -1.6307 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4735 -1.5089 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 0.7995 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 2.1656 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 2.1313 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 -0.3638 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -1.6094 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 -1.6841 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 -2.2241 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 -0.7291 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8893 1.7542 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3620 0.1103 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -0.7349 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8246 0.5524 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6074 -1.5868 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 -0.9954 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 -1.7807 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9467 -2.5515 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6914 -1.1454 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 -0.0022 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7275 -1.6813 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 2.6024 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 1.7846 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 1.3530 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 3.0627 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 2.1085 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 3.0428 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 1.0415 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 1.7976 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 -2.2250 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -0.7361 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 -1.5836 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -0.3438 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4948 -0.2767 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 3.1166 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 2.0435 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1977 2.2713 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 2.0540 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 0.2924 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 1.2810 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0422 -3.7867 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5047 -2.8592 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1037 -2.7702 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 -2.7474 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0174 -0.9978 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4321 -1.8606 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 2.3449 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8958 -0.8462 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6825 -1.1284 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9356 -2.4950 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 34 1 0 0 0 0
2 31 1 0 0 0 0
2 80 1 0 0 0 0
3 31 2 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 39 1 0 0 0 0
11 25 2 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 35 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6bR,8aS,10S,12aR,14aS,14bR)-10-acetyloxy-2,2,9,9,12a,14a-hexamethyl-3,4,5,6a,6b,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C31H48O4/c1-19(32)35-25-12-14-29(6)21-10-13-30(7)22(20(21)8-9-23(29)28(25,4)5)11-15-31(26(33)34)17-16-27(2,3)18-24(30)31/h11,20-21,23-25H,8-10,12-18H2,1-7H3,(H,33,34)/t20-,21-,23-,24-,25+,29-,30-,31-/m1/s1
4.3 InChlKey
OEHQMDICZNEUSV-TUYOCNMCSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@H]5CC(CC[C@@]5(CC=C4[C@@H]3CC[C@@H]2C1(C)C)C(=O)O)(C)C)C)C
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
