3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-0.6236 2.2096 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 0.3489 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4953 2.3978 1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 0.0754 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2716 0.3328 0.3203 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2039 -1.2595 -0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1457 1.1905 -0.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6085 1.3265 -0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1411 0.0126 -0.6922 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6182 -1.0727 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 0.2449 -0.0817 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8006 -1.0905 0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6013 -2.3670 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 -1.0818 0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0926 -2.4456 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 -1.1480 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 1.3806 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6091 1.5042 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 0.8633 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 -1.7212 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 -1.9729 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -2.1141 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -0.2472 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 0.2815 0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9144 -0.7947 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 1.3675 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0895 1.5190 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8010 0.1885 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 -1.9019 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 -2.0857 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -1.7172 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8002 2.6802 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1905 1.7918 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9072 1.5637 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1348 1.7406 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 0.3268 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1800 1.4793 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 1.7304 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8258 0.2687 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5605 -0.7952 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -3.3567 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 -2.2060 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -3.2030 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -2.8278 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 1.6867 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 2.1615 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5851 1.5793 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 2.4070 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 1.9305 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 0.3401 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 0.7545 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 -0.9332 -2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 -2.0560 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 -2.5782 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 -2.9722 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 -1.5956 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -3.1199 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 0.2265 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -1.3070 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 0.1549 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 0.5208 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7352 -0.3942 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 -1.7307 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 1.2607 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 2.3696 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1722 -0.2972 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 0.3746 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -1.3435 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 -2.1723 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 -2.8315 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6353 -3.1357 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 -2.0221 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4148 -1.8170 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 -1.0398 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0437 -1.9017 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5096 -2.6744 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 3.6393 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8494 2.7585 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 2.5370 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6931 2.7311 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 0.9947 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2372 1.8705 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5815 2.7164 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8662 1.7021 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8644 0.9636 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 24 1 0 0 0 0
2 34 1 0 0 0 0
3 34 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 36 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 22 2 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
14 29 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 27 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
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 33 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
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 35 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-yl] acetate
4.2 InChl
InChI=1S/C32H50O3/c1-19(33)34-23-12-15-30(7)20(28(23,4)5)11-14-31(8)21-10-13-29(6)17-16-27(2,3)18-22(29)32(21,9)26-24(35-26)25(30)31/h10,20,22-26H,11-18H2,1-9H3/t20-,22+,23-,24-,25+,26-,29-,30-,31-,32+/m0/s1
4.3 InChlKey
QOGCRIPTNFPMGC-YGEHHLFGSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C4C(O4)C5(C3=CCC6(C5CC(CC6)(C)C)C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]5(C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C)C)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
