3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-2.2155 0.2894 2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -2.4906 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6427 -0.6935 0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1876 -2.0392 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 1.2544 0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5686 1.0162 -0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7371 -0.1230 0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3256 -0.1019 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2743 -0.0883 0.6794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7966 -0.3109 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8667 1.0323 -0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6308 1.0284 0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6962 2.3520 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4108 2.3238 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 -1.2299 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 2.3955 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 2.1564 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 1.0968 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 -1.3674 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -1.4811 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 1.7710 1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 -1.1438 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 0.5664 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0237 0.8036 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 0.0619 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0758 -0.3318 -0.8553 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6197 -1.6575 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 -1.4055 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5406 -0.6229 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 1.5167 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 2.0226 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 1.7110 -2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 -1.9131 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 -2.9920 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6984 -1.5590 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1888 -1.8472 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5694 -0.4151 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 -0.9013 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 0.7686 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 3.3408 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 2.2279 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3552 2.7491 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9997 3.0852 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1969 -1.0768 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5115 -2.2027 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5910 3.1556 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 2.7497 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 3.1142 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 1.9993 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 -2.1204 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -2.0339 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 2.2712 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 2.5287 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 0.9830 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -1.9916 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 -0.5286 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -0.4971 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8785 1.1160 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 0.7298 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7633 1.5123 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9675 1.0089 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.1674 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 -0.6228 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6605 1.0716 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8757 -0.3395 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5381 -2.3940 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 -1.2160 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5624 -0.6969 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 -0.8313 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 2.3776 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 1.8435 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 0.7310 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -0.3929 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9059 1.7344 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 3.0669 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2143 1.9970 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 2.7214 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 1.0996 -3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8186 1.7854 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4555 -2.6293 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1231 -2.3219 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1163 -0.9895 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0791 -3.7605 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3353 -2.8867 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7213 -3.3655 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 -0.9222 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0299 -2.5446 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 -2.3067 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 73 1 0 0 0 0
2 19 2 0 0 0 0
3 26 1 0 0 0 0
3 35 1 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
20 28 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
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 29 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 28 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 33 1 0 0 0 0
27 34 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
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 36 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,6aS,6bS,8aR,12aR,14aR,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O4/c1-20(33)36-25-11-12-29(7)21(27(25,4)5)10-13-30(8)22(29)18-24(34)32(35)23-19-26(2,3)14-15-28(23,6)16-17-31(30,32)9/h21-23,25,35H,10-19H2,1-9H3/t21-,22+,23+,25-,28+,29-,30+,31-,32+/m0/s1
4.3 InChlKey
GWMSDMQWKMSCJR-WWPUQACTSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(=O)C4(C3(CCC5(C4CC(CC5)(C)C)C)C)O)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC(=O)[C@]4([C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)O)C)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
7. 相关靶点
8. 相关疾病
