3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-1.1727 -0.8868 1.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3559 -1.0212 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 1.2401 -0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 2.9676 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 0.2263 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7641 -0.2062 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 3.3631 0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 -1.4180 -1.6716 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3962 -1.3237 -0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0675 -0.6109 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0415 -0.5687 0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0455 -2.6373 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 -1.2576 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2927 0.9185 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -2.0566 1.5448 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1575 0.9483 0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1490 -0.8603 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 -1.8159 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8268 1.5731 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9784 -1.5644 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 -2.2595 -1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -0.4109 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -1.7834 2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -0.6397 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -0.8019 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -1.3207 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6415 2.5553 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 3.7494 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -0.3843 -2.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 5.1822 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 1.1039 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 -3.3056 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 -3.1977 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 -2.0819 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -0.5371 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0016 1.1072 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 1.4385 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 -2.7644 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 1.4172 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 -1.4164 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 -2.9071 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 1.4255 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 -1.8996 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 -3.3068 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -2.2304 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.3174 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -1.5214 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -0.9945 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 0.2182 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -1.4996 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 2.5274 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 3.2327 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 2.9495 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 -0.2484 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 -1.4599 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 0.1167 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6456 5.8031 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 5.5155 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 5.2910 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1396 1.3135 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 1.1627 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 1.8514 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 22 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 22 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
20 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 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,10S,11R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] acetate
4.2 InChl
InChI=1S/C23H31NO7/c1-13(25)30-17-11-21-9-10-24(2)22(21)12-16(31-23(22,29-6)20(17)28-5)14-7-8-15(26-3)19(27-4)18(14)21/h7-8,16-17,20H,9-12H2,1-6H3/t16?,17?,20?,21-,22-,23-/m0/s1
4.3 InChlKey
SCWUZSBREAMJGL-XLSOAHDVSA-N
4.4 Canonical SMILES
CC(=O)OC1CC23CCN(C24CC(C5=C3C(=C(C=C5)OC)OC)OC4(C1OC)OC)C
4.5 lsomeric SMILES
CC(=O)OC1C[C@]23CCN([C@@]24CC(C5=C3C(=C(C=C5)OC)OC)O[C@]4(C1OC)OC)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
