3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-7.5197 1.5544 0.4383 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 -0.8833 2.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3870 0.4034 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1028 2.7455 -0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0707 -0.1411 1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3314 2.0553 1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8077 1.0379 0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 -1.2554 -0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7946 -1.4078 -0.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3813 -1.9407 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 0.1610 -1.2699 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6767 -0.1481 -0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2468 0.6390 -0.2515 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7894 -2.2529 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 -0.3671 -0.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0730 -2.3917 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 1.2484 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 0.8137 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 -1.6949 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -0.5039 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4820 0.3968 0.6303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9751 1.9547 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -2.7424 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4250 -1.4962 0.9771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3228 1.8651 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 0.8318 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 -0.6409 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0315 0.7778 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 -1.1302 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 -0.0798 0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8373 0.7658 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -1.5535 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3113 0.6694 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7943 1.6555 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3236 1.2468 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4715 -0.1921 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 -1.4608 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -3.0202 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 0.0392 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 0.3740 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -2.6537 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 -3.1269 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 -1.9624 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 -3.3346 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 1.7339 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 2.0660 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 1.7250 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6307 0.3786 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -1.5811 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 -2.4689 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1751 0.3390 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 2.8472 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 2.0445 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 -3.3300 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 -3.3849 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4758 -1.8059 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 2.1859 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 2.5386 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 1.1186 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 1.6318 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0641 -0.0681 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 0.2578 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 -1.0229 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -1.3969 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9253 1.4941 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7181 1.2695 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7761 -1.5162 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1501 -1.9685 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 -0.3978 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 0.0075 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -1.5260 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7259 0.4703 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 1.8280 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 -1.7670 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 -2.2274 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 -1.8318 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6511 2.7078 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6754 3.5477 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6543 1.9897 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5267 -0.4797 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1253 -0.3309 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8979 -0.8864 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
2 24 1 0 0 0 0
2 71 1 0 0 0 0
3 28 1 0 0 0 0
4 78 1 0 0 0 0
5 33 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 25 1 0 0 0 0
21 30 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
31 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 34 1 0 0 0 0
34 35 2 0 0 0 0
34 77 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,6R,7R,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(Z,2R)-4-oxohept-5-en-2-yl]-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
4.2 InChl
InChI=1S/C29H46O6S/c1-6-7-20(30)16-19(2)21-10-12-27(5)23-9-8-22-25(3,18-35-36(32,33)34)24(31)11-13-28(22)17-29(23,28)15-14-26(21,27)4/h6-7,19,21-24,31H,8-18H2,1-5H3,(H,32,33,34)/b7-6-/t19-,21-,22+,23+,24-,25+,26-,27+,28-,29+/m1/s1
4.3 InChlKey
GPKILKKCUIQDDT-PDVBXAFNSA-N
4.4 Canonical SMILES
C/C=C\C(=O)C[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H]([C@@]5(C)COS(=O)(=O)O)O)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
