3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-2.7403 0.9627 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 3.6256 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -2.2335 0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 -3.7570 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -0.2296 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -0.4724 0.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5574 -1.1916 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -1.5449 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 0.6965 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 0.3178 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 2.0154 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 1.1487 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 2.2525 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 -1.7794 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -1.6489 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 1.2929 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 3.0024 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 2.6393 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0581 -1.2873 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -2.6031 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 -2.4722 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 -3.0049 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1763 -1.2388 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 1.4260 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 4.0840 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 -0.7167 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 -1.5023 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -2.5570 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 1.2138 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5765 1.2889 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 3.2298 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 2.2417 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 -1.5153 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 -1.2793 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 4.0521 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -2.9964 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.7668 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 -0.6738 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 -0.7746 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 -2.2572 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 1.5714 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9234 2.3530 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 0.6685 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 3.2657 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 4.8582 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 4.5177 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 20 2 0 0 0 0
14 33 1 0 0 0 0
15 21 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-5-acetyl-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
4.2 InChl
InChI=1S/C20H21NO4/c1-12(22)21-9-6-13-10-16(24-2)19(25-3)18-17(13)15(21)11-20(18)7-4-14(23)5-8-20/h4-5,7-8,10,15H,6,9,11H2,1-3H3/t15-/m1/s1
4.3 InChlKey
QHDTTYCECGBECX-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(=O)N1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OC
4.5 lsomeric SMILES
CC(=O)N1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC
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
