3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 1 0 0 0 0 0999 V2000
-0.5970 2.8427 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 2.9945 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 -0.4283 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 -3.2265 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -2.1354 -0.1902 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3478 -0.7606 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 -2.1822 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5118 0.3880 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -0.6536 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 -1.8922 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 -1.0495 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 -3.1534 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 0.2100 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1726 1.6111 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 0.6035 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 1.7091 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -1.2527 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 1.2203 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 -0.2250 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 3.7073 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2501 1.0066 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9379 0.6665 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 -2.2951 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 -3.1464 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -2.0923 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 -2.0197 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 -1.7567 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -3.1615 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4628 -4.0371 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 -3.1726 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 0.7078 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -2.2190 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 2.1942 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 4.4076 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7218 4.2791 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8693 1.8475 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 1.5168 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7862 0.9475 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9751 0.3286 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
4.2 InChl
InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1
4.3 InChlKey
RFWCCZDSXIZJMF-CQSZACIVSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 番荔枝 |
Custard Apple |
Annona squamosa |
| 牛心番荔枝 |
Bullocksheart Custardapple |
Annona reticulata |
| 豌豆 |
Garden Pea |
Pisum sativum |
7. 相关靶点
8. 相关疾病
