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
-1.7616 -2.7825 -0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 3.0832 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 -1.8486 0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 0.8084 0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 2.9128 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -1.9166 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 -0.4947 -0.6640 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8519 -1.4628 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2475 0.8886 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -0.6106 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -1.0427 -0.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5304 0.5225 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9783 -0.6534 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 1.3210 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 1.9696 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 0.4252 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 0.3195 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 1.9268 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 -1.9038 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -0.9789 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 1.3285 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 2.6737 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -2.0978 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 0.4996 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -0.9335 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 -1.9537 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -1.5356 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 -1.2111 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 0.0899 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -1.6388 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 -0.5152 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 -2.7939 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 1.9277 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 1.9912 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0999 3.4426 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 -3.0989 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 -2.7845 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 0.7276 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0070 0.6731 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -2.7117 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5265 -2.2989 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0316 -1.0319 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
15 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,17R,18S)-18-hydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione
4.2 InChl
InChI=1S/C20H16O6/c1-20-11-5-3-8-9(4-6-12(8)21)13(11)16(23)17-14(20)10(7-26-17)15(22)18(25-2)19(20)24/h3,5,7,18-19,24H,4,6H2,1-2H3/t18-,19+,20+/m0/s1
4.3 InChlKey
YEIGUXGHHKAURB-XUVXKRRUSA-N
4.4 Canonical SMILES
C[C@]12[C@@H]([C@H](C(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)OC)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
