3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-4.7950 2.1072 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9512 0.1669 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 -1.6067 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 0.6440 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2705 -1.4321 -0.0664 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3765 -0.2100 0.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3686 1.0076 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8793 -0.1419 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 -2.6331 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 -1.5627 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 -2.5767 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5779 -1.2923 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 0.9023 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 -0.3364 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.0371 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -1.2409 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -0.4174 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 2.0356 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9605 1.0487 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -0.0573 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6628 0.7180 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 1.9427 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0545 1.5429 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 0.3546 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 -0.1999 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 1.9221 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 1.1270 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 -2.7257 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0248 -3.5344 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0973 -2.4164 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 -1.7682 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 -3.4311 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 -2.6644 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 1.9251 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 -2.1100 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 2.9968 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 2.8311 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4450 2.1360 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 1.6033 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8614 -2.2319 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5305 1.1397 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4024 -0.6168 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7836 0.3185 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-ol
4.2 InChl
InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3
4.3 InChlKey
PQECCKIOFCWGRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O
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
