3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
4.5933 1.0805 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 0.5864 0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 -1.7052 0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -3.1709 -1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 1.1624 -0.0657 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0504 2.6517 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 2.9662 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 0.3309 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 3.2913 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5277 -1.2119 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 3.2825 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 1.9524 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -1.8193 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -0.4723 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 -1.5181 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 0.7586 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -1.1414 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6899 1.8683 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 -3.0481 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -0.5396 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 -2.7428 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 0.6283 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 -3.5184 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5468 0.3287 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5892 0.7378 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 3.2799 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 2.9583 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 3.8484 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 2.1472 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 0.6114 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 0.5835 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 4.2965 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 2.6211 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 -1.6884 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 -1.4693 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 3.6499 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 3.9990 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 0.7804 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 -0.2097 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2814 2.7716 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 1.5502 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 -3.6384 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 -4.4728 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -2.4206 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -4.0347 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4895 0.3290 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5897 1.1109 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 -0.6507 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 41 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
23 43 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol
4.2 InChl
InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3/t15-/m1/s1
4.3 InChlKey
AVDQDLSGSIPLPN-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC[C@@H](CCCC2)O)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
