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
1.2477 -1.5080 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 2.0444 -1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 2.4620 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 -3.2218 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 -5.6693 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 0.7935 -0.6784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5792 1.6407 -0.0187 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9284 1.4433 0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1279 0.2228 -0.4246 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6938 0.0885 -0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3245 0.6746 -0.2988 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1929 -0.5544 -1.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4079 0.6724 0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2714 -0.3938 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 1.6807 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 2.1527 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 1.1068 -1.7487 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9244 2.0925 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 0.5152 0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6086 2.7018 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 -1.4364 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 2.6941 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 1.5667 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 0.7594 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 -0.7640 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -1.8549 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 2.4908 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7338 1.7204 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4390 0.3875 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2208 1.4684 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2283 1.5481 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 -2.8163 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 0.1212 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -3.6877 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 -5.1732 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0051 -5.9686 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 0.7252 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -0.4080 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 -0.3642 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 -0.9259 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 0.0477 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 -1.3774 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 0.2173 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 2.7633 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 1.4688 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 1.5600 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 3.1892 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 0.2393 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 2.4292 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 2.8097 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 2.9949 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 3.5583 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 -2.0501 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -1.7414 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 2.3358 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 3.6085 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 3.0266 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 0.5501 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 0.3944 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 1.8409 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6654 -0.5467 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3446 -1.1741 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7461 -2.7575 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 -2.1392 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 3.1507 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4966 1.8489 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4561 2.6543 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 1.3322 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 -0.3653 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4796 0.0624 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 2.2858 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5637 1.6265 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6108 0.6198 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7315 2.3630 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1457 -0.1220 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8156 0.1515 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -0.6486 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2568 -3.3587 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -3.5087 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 -5.3361 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -5.8667 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -5.6410 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 -7.0359 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -5.1760 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 17 1 0 0 0 0
2 71 1 0 0 0 0
3 30 2 0 0 0 0
4 32 2 0 0 0 0
5 35 1 0 0 0 0
5 84 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 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
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 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 27 2 0 0 0 0
23 30 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 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 33 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 35 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] 3-hydroxybutanoate
4.2 InChl
InChI=1S/C31H48O5/c1-7-28(4)12-8-13-29(5)22(28)11-14-30(6)23-10-9-20(19(3)33)27-21(34)17-31(23,27)25(16-24(29)30)36-26(35)15-18(2)32/h9,18,21-25,27,32,34H,7-8,10-17H2,1-6H3/t18?,21-,22+,23+,24-,25+,27-,28+,29+,30+,31-/m1/s1
4.3 InChlKey
MIRBPZFSXIMPGZ-FWAMWAIPSA-N
4.4 Canonical SMILES
CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@@]45[C@H]3CC=C([C@@H]4[C@@H](C5)O)C(=O)C)OC(=O)CC(C)O)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
