3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.2005 -1.5967 -0.3331 O 0 5 0 0 0 0 0 0 0 0 0 0
2.7060 -2.7610 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5650 2.1398 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 -0.1846 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 -0.3603 -0.7539 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.9246 -0.3060 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 -0.1385 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -1.1177 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 0.4618 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 -0.5011 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 -0.9666 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 -1.0477 -0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9469 0.3329 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 0.3446 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -1.6847 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 0.3445 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8203 -0.8106 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 0.5101 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3227 1.3462 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1268 -1.0223 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0789 -0.4778 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1920 1.6611 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 1.1603 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0520 -0.0157 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1549 -0.3130 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2681 1.8258 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2494 0.8386 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7420 3.1443 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2224 -0.8054 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 0.6994 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -1.1116 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 0.5101 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 -1.1542 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 -2.1523 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -0.4036 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 -1.9734 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 1.4746 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 0.4684 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -1.1301 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4525 0.5042 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2322 -1.6732 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 1.2982 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 -0.2786 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 1.1673 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 0.4752 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 2.2564 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4233 -1.9338 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0189 -1.3785 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4440 2.4461 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9195 -1.0811 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3435 2.7239 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0876 0.9674 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0834 2.6999 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5040 3.8452 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 3.6936 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8824 -1.8212 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2786 -0.2153 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2215 -0.8608 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 15 2 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
M CHG 2 1 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
2-[(1-benzyl-1-oxidopiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C24H29NO4/c1-28-22-14-19-13-20(24(26)21(19)15-23(22)29-2)12-17-8-10-25(27,11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
4.3 InChlKey
XRPRYHONRUINMG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[N+](CC3)(CC4=CC=CC=C4)[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
