3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
-4.3431 -0.1145 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1076 1.7516 0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5004 -2.2235 -1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4951 -1.2152 0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 3.3916 -0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0235 1.6333 -0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 -0.1074 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3515 -0.5222 1.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5596 0.4043 1.0687 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7319 -1.7521 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 0.3386 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 -1.2044 -0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7829 1.6152 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 0.0534 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 1.0788 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9979 2.6444 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 2.3692 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 0.7820 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -1.5118 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 -0.5914 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3631 -1.7515 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -0.9689 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 -2.8207 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 -2.2781 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 -3.2024 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 4.2017 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 -0.7251 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 0.4207 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 -2.3228 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 -2.4348 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 -0.8161 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 3.6347 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9634 -2.5939 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0415 -0.9835 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 -1.3602 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 -3.5486 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4707 -2.5865 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -4.2208 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 3.5930 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 4.8601 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 4.8193 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 0.7680 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 18 2 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 9 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 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 22 2 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 36 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,7S)-15-hydroxy-5,11-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one
4.2 InChl
InChI=1S/C19H16O7/c1-22-11-7-12-14(8-6-13(23-2)26-19(8)25-12)18-16(11)17(21)15-9(20)4-3-5-10(15)24-18/h3-5,7-8,13,19-20H,6H2,1-2H3/t8-,13-,19-/m0/s1
4.3 InChlKey
IWOYVIQOJCFZEP-PVYSZQQSSA-N
4.4 Canonical SMILES
CO[C@@H]1C[C@@H]2[C@H](O1)OC3=CC(=C4C(=C23)OC5=CC=CC(=C5C4=O)O)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
