3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-0.2394 1.1997 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 2.5413 -0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 1.2967 -0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7801 -0.4168 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9935 0.3698 0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 2.3478 1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -2.4563 -0.7607 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -1.2229 0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4125 -0.0243 -0.7062 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7364 -0.9973 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 0.0844 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 0.1806 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 1.2521 -0.8178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3122 -2.9718 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -0.9223 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 -2.1315 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 0.2727 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 -1.9797 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 1.1756 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4554 -0.7072 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 -0.8066 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 -1.8393 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 1.2748 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 0.2856 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8424 0.8545 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 3.5632 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4622 -0.2228 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 -1.3414 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -0.1207 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 -2.3027 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 1.0856 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 -3.9684 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -3.1245 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -1.8208 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 -2.7715 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 -2.8743 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 1.9666 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -1.5786 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3975 -2.6032 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5383 0.7733 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2255 1.6049 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 3.3881 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 3.6442 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 4.5142 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 2.2784 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5372 -0.0387 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 -1.3041 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9674 0.2229 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol
4.2 InChl
InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20+/m1/s1
4.3 InChlKey
YLUOVOKBMSLYGX-HBFSDRIKSA-N
4.4 Canonical SMILES
COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O
4.5 lsomeric SMILES
CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O
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 |
| 丁公藤 |
Stem of Taiwan Erycibe |
Caulis Erycibes |
| 茯苓 |
Indian Bread |
Poria |
7. 相关靶点
8. 相关疾病
