3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-4.3287 -0.9981 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 -0.9985 1.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 0.5927 -1.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 -0.2088 -0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5776 1.0530 -0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2495 0.8357 0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5513 -0.3034 -0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7219 0.3078 -1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6726 -1.2956 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 -0.5819 0.4076 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5451 2.0898 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3105 -1.5739 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 1.7558 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 2.1318 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.6963 -0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9811 -0.7684 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 0.7327 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 -1.4147 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 1.9261 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7036 -1.3713 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0918 0.6516 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -1.5264 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9351 -0.1632 0.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1939 -0.2424 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 0.0660 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 1.3655 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 0.5554 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 0.0699 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 0.3333 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -0.9850 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 -2.2293 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 1.9874 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 3.1155 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 -2.2836 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -2.0850 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 1.9023 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 2.4414 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 2.8263 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 2.6280 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6725 -1.6246 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 -0.9702 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 -2.4303 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 2.8265 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6281 -1.4904 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -0.8723 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 -2.3840 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 0.1846 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.6518 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -2.1045 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 -2.1221 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -0.3271 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4902 0.1162 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8460 -1.0802 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 0.5375 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3312 1.5693 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4539 0.6933 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1985 0.0813 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 -0.9481 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 24 1 0 0 0 0
15 40 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,6S,9R,12S,13R,16R)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
4.2 InChl
InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15+,16+,17+,18-,19-,21-,22-/m0/s1
4.3 InChlKey
RSFPISDAJMWREU-UACFYWDWSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)NC)C)C(=O)O1
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
