3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
0.4272 1.1357 -2.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 1.0896 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 3.0001 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 -0.2320 1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 0.3910 -0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 -1.6142 0.2598 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5934 -0.8911 0.7683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7412 -0.6944 -0.2694 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6531 -2.4138 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 -1.0445 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -2.8240 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8078 -0.5291 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -0.1580 2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 -0.2132 -2.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3511 0.7241 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -0.2053 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 1.2648 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 1.6916 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 -1.9441 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 -0.5733 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 0.1326 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -0.2453 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 0.1061 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2698 0.1763 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 3.8706 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 -2.9648 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 -2.6727 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -2.1071 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0782 -0.8803 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 -3.2045 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 -3.6269 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7720 -0.6529 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1093 -0.1862 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -0.6393 -3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 1.9538 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4503 -1.0509 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -2.4807 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 -2.5798 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 -0.8713 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 0.3940 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 1.6420 -2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7454 1.1080 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0388 -0.5996 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8799 4.0072 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 3.5267 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5934 4.8501 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 41 1 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 20 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one
4.2 InChl
InChI=1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1
4.3 InChlKey
AFTBFIOTWHPFTG-MJXNMMHHSA-N
4.4 Canonical SMILES
CN1CCC23C1(CC(C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
4.5 lsomeric SMILES
CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
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
