3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-0.9361 3.0170 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4562 1.4492 -2.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5891 -3.1510 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 1.7768 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 -2.4766 1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 0.8583 -1.6316 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 1.7569 1.3510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 0.8339 -0.5389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7790 1.2929 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 0.1994 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 -0.0633 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 1.6808 -2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 2.0315 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 0.5234 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 -1.2983 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 0.8201 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3411 -0.0931 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 2.6160 2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 -1.9357 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7689 -1.3374 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7090 -0.0296 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 0.4792 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -1.3606 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 -0.3431 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -2.1829 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 -3.7074 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 -1.6741 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 2.2095 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5819 -1.8918 2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 2.1261 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1393 0.4694 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 0.3451 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -0.8724 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 1.5085 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 2.7310 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -1.7084 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 0.3613 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 3.5214 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 2.8987 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 2.0856 3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5867 -1.8448 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -1.7680 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 0.0448 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 -3.2189 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 -4.6727 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 -3.9082 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 -3.0859 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 3.2639 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7853 2.1676 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 1.6757 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -2.6730 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 -1.5765 3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2841 -1.0850 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-1'-(2,4-dimethoxybenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
4.2 InChl
InChI=1S/C22H24N2O5/c1-23-18-8-6-14(27-2)11-17(18)22(21(23)26)9-10-24(13-22)20(25)16-7-5-15(28-3)12-19(16)29-4/h5-8,11-12H,9-10,13H2,1-4H3/t22-/m0/s1
4.3 InChlKey
OZDMSAPBKADFAH-QFIPXVFZSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)OC)[C@]3(C1=O)CCN(C3)C(=O)C4=C(C=C(C=C4)OC)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
