3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
2.3778 2.0134 -1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 0.3414 -1.8116 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 0.4827 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -1.8813 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -1.3623 1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 -2.8191 -0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 0.3803 1.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 -1.1391 0.2843 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 0.9930 -0.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5422 0.0488 -0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0058 0.3277 -0.3880 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3050 -1.3805 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9579 -1.0748 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4480 1.5827 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -0.3763 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 -1.7924 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 1.3759 -3.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 2.6496 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9934 -1.0738 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3830 0.4456 2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -1.5162 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -0.7489 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -2.6681 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -1.1336 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4058 -3.0528 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 -2.2856 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0640 1.6039 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 2.7421 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 4.0895 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7309 5.2283 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 1.4856 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 0.0772 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 0.9609 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 -2.0457 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 -1.0466 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 0.5819 -3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 2.2849 -3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 1.0719 -4.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 2.3422 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 3.6074 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 2.8263 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0308 -1.7746 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8074 -0.3480 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 -1.6508 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 1.2499 2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 -0.1835 3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 0.9126 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 -0.3030 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3424 -3.3153 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9359 -0.5512 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -3.9498 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4661 -2.5862 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 1.5676 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 1.7609 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9813 2.7570 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 2.5476 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 4.0799 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 4.2695 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 5.2862 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 6.1835 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7312 5.0950 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 16 2 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,6R,8S,9R)-N-(2-butoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
4.2 InChl
InChI=1S/C22H31NO7/c1-6-7-12-25-14-11-9-8-10-13(14)23-19(24)17-15-16(28-21(2,3)27-15)18-20(26-17)30-22(4,5)29-18/h8-11,15-18,20H,6-7,12H2,1-5H3,(H,23,24)/t15-,16+,17+,18-,20-/m1/s1
4.3 InChlKey
BJOWVTJTTOMHCO-ZMIKWESLSA-N
4.4 Canonical SMILES
CCCCOC1=CC=CC=C1NC(=O)[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(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
