3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.1181 2.1070 1.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 1.0601 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 2.2456 -1.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -1.2079 -1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 0.1423 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 -1.8466 0.2410 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3800 -0.9866 -0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7245 -0.6170 0.4654 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2103 -2.4731 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5039 -0.2791 1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 -2.9945 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -0.2003 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 -0.9101 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 0.8648 2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4842 0.5438 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 0.6622 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 0.3823 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 1.0711 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7415 -2.0115 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -0.3795 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 1.3607 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 0.3138 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 1.1923 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8200 3.3603 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 -2.2911 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 0.8910 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -2.5848 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2918 -3.0580 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -1.1611 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4529 -0.0064 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 -3.7847 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -3.4213 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -1.7015 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 -1.0826 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 0.9142 3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8321 0.7510 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -2.9282 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 -2.0822 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4459 -1.1941 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 2.0387 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 2.2135 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 1.7690 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 4.2625 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 3.3045 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8006 3.4552 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 -3.1620 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -2.5585 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -2.0533 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4058 0.6300 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7724 0.6113 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 1.9690 -0.1535 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 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 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 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 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 16 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 36 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 2 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-11-one
4.2 InChl
InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1
4.3 InChlKey
WOJRBUGBSKAUMI-CJMONDIMSA-N
4.4 Canonical SMILES
CN1CCC23C1(CC(C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
4.5 lsomeric SMILES
CN1CC[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)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
