3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-3.0004 0.6111 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 2.7822 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 2.3568 -2.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 0.1108 -1.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7918 0.4628 1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -1.8434 -0.4558 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3323 -0.9229 -0.8001 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5311 -0.9177 0.2182 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2956 -2.3960 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 -1.4514 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7001 -2.9426 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -0.0290 -2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 -0.5524 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1478 0.4779 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0690 -0.5788 2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2053 -0.3883 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 1.3772 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 1.5384 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -2.3338 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 -0.4141 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 -0.0226 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 -0.0692 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 0.1288 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 1.0388 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4345 0.4511 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5645 3.5263 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 -2.9896 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -2.4884 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 -2.4792 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 -1.4988 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 -3.8120 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -3.2711 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.0138 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 -0.4063 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 0.4052 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -1.0611 3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 -1.5324 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 -2.9475 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 -2.9565 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.5801 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5933 0.1247 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 2.1229 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5358 0.7349 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 0.5899 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2520 -0.2786 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 1.4451 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 3.0429 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5772 3.6808 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 4.5085 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 25 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 14 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 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
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
4.2 InChl
InChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3/t19-,20+/m0/s1
4.3 InChlKey
PUSOZTGNPFHUMX-VQTJNVASSA-N
4.4 Canonical SMILES
CN1CC[C@@]23[C@@]1(CCC4=CC5=C(C=C42)OCO5)C(=C(C(=O)C3)OC)OC
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
