3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-3.4234 1.7444 0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3448 -1.9712 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 2.6426 0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 1.8509 0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 1.0261 -0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3085 1.3056 -0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4702 0.2528 0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9476 -1.1340 -0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3256 -0.3461 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 -1.3071 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9873 -2.2511 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 0.3840 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.8804 -1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -0.6770 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -2.4505 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 -3.5955 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 1.7230 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 -0.5258 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 0.7393 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 -1.6255 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 3.1586 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 0.8752 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 -1.4750 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0172 -0.2241 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 2.0357 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 0.3287 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 -1.1202 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 -0.7897 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 -0.2698 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 -1.1216 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -2.3273 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 1.4311 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4743 1.9804 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 2.8867 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -3.2287 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -2.7455 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 -1.5480 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -4.3480 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 -3.4997 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 -3.9882 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 -2.6192 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 3.9194 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 3.0960 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 3.4767 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 1.8325 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -2.3334 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0844 -0.1000 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 17 2 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,5R,8S)-5,9,9,18-tetramethyl-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-19-one
4.2 InChl
InChI=1S/C20H23NO3/c1-19(2)12-9-10-20(3)17(24-20)14(12)15-16(23-19)11-7-5-6-8-13(11)21(4)18(15)22/h5-8,12,14,17H,9-10H2,1-4H3/t12-,14-,17-,20+/m0/s1
4.3 InChlKey
GOAAZKVSWQLRQQ-HDDHGUNASA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]3[C@H]([C@@H]1O2)C4=C(C5=CC=CC=C5N(C4=O)C)OC3(C)C
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
