3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-0.0873 -0.8924 1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 -3.1249 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 0.9988 0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 0.5959 0.4437 N 0 0 2 0 0 0 0 0 0 0 0 0
2.2761 -0.6647 0.7133 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3039 -1.1047 -0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1061 0.1730 -0.7504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1539 -1.6622 1.0840 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0150 -0.1113 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4116 0.3948 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 1.2852 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 0.9750 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 1.3524 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -2.8136 0.0637 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6474 -1.8300 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 0.2398 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -2.5944 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 2.2610 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 1.6151 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 1.1290 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 2.1597 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 1.4383 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4581 0.7104 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7115 -0.4700 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4065 1.2104 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9138 -1.1505 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6086 0.5300 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8623 -0.6504 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0082 -1.8236 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 -0.1223 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 -2.1194 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -0.9391 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 0.2976 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 1.0583 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 2.2716 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 1.9257 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 1.1384 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 -3.7130 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0898 -1.7631 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 -3.1378 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0889 3.0393 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 2.5914 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5167 1.3114 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5458 1.7437 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 2.9066 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 -3.2801 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 1.2894 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 2.5149 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9793 -0.8716 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 2.1279 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1109 -2.0701 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3470 0.9188 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7981 -1.1804 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
4.2 InChl
InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1
4.3 InChlKey
RDJGWRFTDZZXSM-RNWLQCGYSA-N
4.4 Canonical SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3[C@H](C=C4)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
