3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-0.1077 -2.6736 -0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 0.0015 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -3.4124 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0043 0.2332 -0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 2.9128 -0.0817 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8370 0.3220 -0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9333 1.9050 0.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3162 1.7976 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 0.5228 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -0.3928 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5842 -0.1414 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 0.1851 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 0.1913 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 2.6635 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 1.2893 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 0.5076 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -1.7269 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -1.1556 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 0.1387 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 4.2648 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 -2.1052 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.2665 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -1.3642 2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 -4.2296 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6254 2.0106 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 2.5455 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 1.9871 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -1.2265 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 0.0717 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 0.1359 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 2.7189 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 3.4402 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4999 1.0285 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 1.3771 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 0.0746 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 1.5882 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -1.4674 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 4.4728 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 5.0083 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 4.4238 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -3.5299 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 -1.8690 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6400 -1.4215 3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0816 -1.8823 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 -5.2495 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 -4.2436 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -3.8714 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 41 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S)-11-hydroxy-2',10-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one
4.2 InChl
InChI=1S/C19H23NO4/c1-20-7-5-11-8-14(23-2)18(22)17-16(11)12(20)9-19(17)6-4-13(21)15(10-19)24-3/h8,10,12,22H,4-7,9H2,1-3H3/t12-,19+/m0/s1
4.3 InChlKey
MHXSUTPVPBOLJW-HXPMCKFVSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1C[C@@]34CCC(=O)C(=C4)OC)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
