3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.8381 2.0953 1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 2.3783 1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 1.1772 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2775 1.4842 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4651 -0.5001 1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 -4.4886 0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4914 -2.1740 0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 -2.0611 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0452 -2.1139 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 -0.8106 -2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 0.0601 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -0.8602 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 0.6834 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 0.4825 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 1.4415 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 0.2345 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 1.6017 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -1.1188 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 1.0148 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 1.6036 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 2.6900 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7104 -0.1829 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 1.7735 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0326 -3.3835 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 1.0524 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 -3.2178 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5836 0.2248 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 0.9137 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -2.9813 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -2.8599 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 -2.4922 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2441 -0.2333 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -1.0579 -3.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 -0.2492 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -1.3358 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -2.1558 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 2.5417 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 3.7784 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 2.3318 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 2.6706 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -2.4522 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 -2.9247 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 -4.1628 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4065 -0.7804 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6277 0.4945 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3963 0.2439 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 1.2271 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9502 -0.1801 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9690 1.2655 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(9S)-5,14-dimethoxy-6-oxo-16,18-dioxatetracyclo[10.7.0.02,8.015,19]nonadeca-1(19),2,4,7,12,14-hexaen-9-yl]acetamide
4.2 InChl
InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18(26-3)20-21(28-10-27-20)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)/t15-/m0/s1
4.3 InChlKey
RTZOCCKNBIQGFS-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C3C(=C2C4=CC=C(C(=O)C=C14)OC)OCO3)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
