3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 1 0 0 0 0 0999 V2000
2.4415 1.8794 0.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -0.3907 1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -2.4884 -0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 -1.3947 0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 -2.4740 2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8684 -0.8891 -1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 2.3693 0.9433 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.6871 0.1535 -0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3298 1.0759 -1.2265 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2152 0.8529 0.8808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5084 1.3870 -0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2987 -0.0761 -1.4433 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6541 0.8442 0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5586 2.5698 -0.4663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3399 1.4295 0.9789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6312 2.4288 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -1.4361 -1.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8356 -0.9192 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 2.6168 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -0.5306 0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4807 -1.2525 -0.8872 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5734 0.9503 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 1.0241 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -0.3946 -0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2457 -0.3686 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3079 0.4999 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 -0.7163 -2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -1.4439 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -1.5345 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4735 -1.1582 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 -2.6142 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 0.3824 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1076 1.4182 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 0.0398 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 3.5261 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 2.5212 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 3.2504 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 -1.7674 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 -1.5706 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 -1.6055 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 3.5785 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 2.6733 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 -1.1385 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 -2.2182 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 1.7714 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 1.0062 -3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 1.7259 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 0.9582 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 -0.3052 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 0.4890 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 -0.5379 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 0.9108 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 1.6867 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 -3.2924 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8765 -1.6726 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9256 -0.0486 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1654 -1.0226 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 -2.0044 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 -0.2666 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 -3.5644 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1951 -2.7212 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3623 -2.3469 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 53 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 54 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 29 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3S,5S,8S,9R,11R,14R,16S,17R,18S,19S)-10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
4.2 InChl
InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14-,15+,16+,17+,18+,19?,20-,21+,22+,23-,24-/m0/s1
4.3 InChlKey
OGNUSOJAYIHLNS-CGMBEVFJSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)OC(=O)C)O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)OC(=O)C)O)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
