3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-1.4193 -2.2141 -0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -0.2463 -2.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6215 2.0877 0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -1.9769 1.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 1.8734 -2.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 -2.4019 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 -0.3364 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4494 -0.3236 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 1.2636 -1.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 -3.9131 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 -0.1794 -0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1829 0.7389 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 0.2391 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 0.0833 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 -1.6474 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 1.5609 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -0.9066 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 0.8380 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 -2.5754 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 2.4995 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 1.9274 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 1.4496 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 -2.0593 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -0.7516 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 1.7808 2.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5392 2.6041 2.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 -0.4429 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 3.4363 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8820 -2.3466 1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1399 -0.0611 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 0.2049 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 3.1394 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 1.7742 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 2.9964 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 1.5204 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 -1.6815 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 0.0495 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 1.8798 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 3.3308 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 -4.3058 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -4.5066 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 3.8405 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 3.4600 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2917 4.0455 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0767 -3.3892 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -2.2417 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -1.6813 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1735 -0.0010 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 0.8977 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 -0.8691 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 13 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 30 1 0 0 0 0
8 27 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 19 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 20 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
18 31 1 0 0 0 0
20 26 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
24 27 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (3S)-2'-amino-6'-(2-methoxy-2-oxoethyl)-1-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
4.2 InChl
InChI=1S/C20H20N2O8/c1-22-11-8-6-5-7-10(11)20(19(22)26)14(17(24)28-3)12(9-13(23)27-2)30-16(21)15(20)18(25)29-4/h5-8H,9,21H2,1-4H3/t20-/m0/s1
4.3 InChlKey
HCSXLVNUVABRKB-FQEVSTJZSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2[C@]3(C1=O)C(=C(OC(=C3C(=O)OC)N)CC(=O)OC)C(=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
