3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
4.7357 0.5562 -0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7372 0.5766 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 0.0101 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 0.0135 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 2.2829 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 1.3168 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 1.3251 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 -1.1286 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -1.1289 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7529 -2.4264 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 -2.4564 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 -0.9331 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8563 -0.9282 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 1.5086 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 1.5240 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0351 3.3155 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 0.3728 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 0.3875 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -2.0925 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 -2.0956 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0245 2.7611 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -3.2647 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -2.5984 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 -3.2080 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -2.7927 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 2.5044 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 2.5243 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 2.8428 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 3.9553 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 3.9599 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 -2.6858 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -1.7884 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 -2.7325 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 -2.5382 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8169 -1.8272 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -2.8581 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 1.5041 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 1.5301 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 2 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,9,15-trimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol
4.2 InChl
InChI=1S/C18H18O2/c1-8-13-6-15(19)9(2)11-4-5-12-10(3)16(20)7-14(8)18(12)17(11)13/h6-8,19-20H,4-5H2,1-3H3
4.3 InChlKey
WMFIUAIMRLTGGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C2=CC(=C(C3=C2C4=C(CC3)C(=C(C=C14)O)C)C)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
