3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
1.2476 -1.5232 1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -0.5988 0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 -2.2599 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0119 -1.9287 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 4.1995 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 1.0170 -1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 -0.4813 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 2.0344 0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 0.7737 0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0273 0.8797 -0.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0505 -0.5638 0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9856 0.6206 2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 0.4638 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 -0.7971 2.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1912 -0.9480 -1.1257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3073 2.4007 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1971 0.0978 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -0.9042 -1.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9624 -0.7425 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 3.0238 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 2.2416 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 0.1861 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -1.4979 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 -0.5635 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7717 -1.9267 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 -1.4070 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 -2.4282 -2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 2.0261 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 -1.3940 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 1.3658 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 0.6669 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 1.2049 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 0.4714 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -1.2887 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 -0.2299 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 2.6968 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 2.7735 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 -1.0792 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 1.9824 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 1.6242 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 3.2898 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -2.1522 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -1.8591 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 -1.9442 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 -2.1602 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 -2.7339 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0914 -1.9928 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 -3.4163 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 -1.6823 -2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 -2.3967 -3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 2.9272 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 2.2808 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 1.7150 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1699 -1.1886 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0840 -2.4256 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 -1.2613 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8S,10S,11R,12S,13S)-13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
4.2 InChl
InChI=1S/C21H27NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,12,14,18,23H,8-10H2,1-5H3/t12-,14-,18-,19+,20-,21-/m0/s1
4.3 InChlKey
OUWUCZBFYDREBB-XDBOFGOVSA-N
4.4 Canonical SMILES
CN1C(=O)CC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(C3)O)OC)OC
4.5 lsomeric SMILES
CN1C(=O)C[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4([C@H]([C@H](C3)O)OC)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
