3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103110 0 1 0 0 0 0 0999 V2000
2.3291 1.1831 -2.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9780 -0.9931 -2.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -2.9446 -1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 -1.5418 2.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8891 0.9173 2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2098 3.6240 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 0.1208 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9422 0.4641 -0.7369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4429 0.4373 0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7460 0.4827 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6407 -0.8624 0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6937 -0.8740 -0.4628 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2428 -0.9084 -0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7260 1.3975 -0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2022 -0.8891 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 1.6715 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 0.3612 -0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6740 1.5483 -0.0914 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5421 -0.8208 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 1.6713 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -2.2177 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7143 -2.0777 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5854 0.6238 -2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 1.2348 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 1.2980 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2723 0.0453 0.7147 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0930 -0.5938 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 -0.9573 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 -2.2311 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -2.0086 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 0.5086 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 2.0558 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 2.6394 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6321 -1.9790 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 1.9948 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 2.6948 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 0.0842 -3.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 -1.0131 1.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9900 0.1703 -3.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -2.1910 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5631 -3.3340 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -2.0845 2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7942 1.3236 1.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4573 -0.3818 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2356 2.3514 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -0.4680 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -1.0537 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6587 2.1476 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 2.4434 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 0.9463 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 1.1242 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 -1.0889 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -0.6122 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 2.1773 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 2.4477 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4798 -2.7412 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -2.8772 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 0.1215 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 1.6860 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 0.5928 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 1.9639 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 0.8493 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4827 2.2450 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7124 -1.4696 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 0.0917 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 -0.9546 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 -1.9161 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -3.0784 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 -2.5209 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 0.5790 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 -0.3704 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 1.3979 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9333 3.0638 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3985 1.3959 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 3.5377 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -2.8965 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1492 1.4801 3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3773 2.9980 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 3.6262 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2170 -0.9543 -3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 0.6364 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 -0.5226 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 1.1620 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 0.0615 -4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5387 -3.1458 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -2.1506 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 1.9923 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5195 -3.3043 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -3.4137 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0404 -4.2503 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3920 -1.8723 3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 -3.0653 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 -1.3624 3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0539 1.7296 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4238 -0.3711 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 -1.4004 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5507 0.2544 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -1.4192 -3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 2.4487 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 2.1874 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -2.1018 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2532 1.7124 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5140 4.2778 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 87 1 0 0 0 0
2 27 1 0 0 0 0
2 98 1 0 0 0 0
3 30 2 0 0 0 0
4 38 1 0 0 0 0
4101 1 0 0 0 0
5 43 1 0 0 0 0
5102 1 0 0 0 0
6 45 1 0 0 0 0
6103 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 34 2 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 50 1 0 0 0 0
18 32 1 0 0 0 0
18 36 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 37 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 35 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
26 38 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 39 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 40 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 34 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 36 2 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
37 39 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 40 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 45 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4R,7R,11S,15R,19R,20S,23S,24S,25S,32R)-24-[(1S)-1,2-dihydroxyethyl]-4,23-dihydroxy-32-(hydroxymethyl)-2,13,13,24-tetramethyloctacyclo[18.7.4.14,11.01,19.02,16.07,11.020,25.015,32]dotriaconta-5,16-dien-18-one
4.2 InChl
InChI=1S/C39H58O6/c1-32(2)19-26-25-18-27(42)31-35-12-5-6-13-36(31,16-10-28(35)34(4,30(44)20-40)29(43)11-15-35)33(25,3)22-38(45)17-9-24-8-7-14-37(24,21-32)39(26,38)23-41/h9,17-18,24,26,28-31,40-41,43-45H,5-8,10-16,19-23H2,1-4H3/t24-,26-,28-,29+,30-,31-,33-,34+,35+,36-,37+,38+,39-/m1/s1
4.3 InChlKey
PAMDOVIEVMYZDH-VARPMCCXSA-N
4.4 Canonical SMILES
C[C@@]12C[C@]3(C=C[C@H]4CCC[C@@]45[C@]3([C@@H](C1=CC(=O)[C@H]6[C@]27CCCC[C@@]68CC[C@@H]([C@@]([C@H]8CC7)(C)[C@@H](CO)O)O)CC(C5)(C)C)CO)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
