3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.8914 -2.2259 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 2.8461 -1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 1.0068 2.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 0.5963 -1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 -0.3051 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9143 0.9579 -0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 0.9436 2.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 0.4709 0.5566 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2960 -0.8177 0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0689 -0.1507 0.3846 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5962 1.0247 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3633 1.5264 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -0.8343 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 -1.0321 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 0.4494 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1618 1.2686 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1867 0.3419 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 1.7369 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 0.8393 2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0517 -1.8621 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 0.7199 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 0.2519 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 -2.9708 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 0.7730 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 0.2996 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5913 0.5540 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -3.9802 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 -3.2870 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 0.8585 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 -1.2677 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 0.2747 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 2.5406 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 -1.3965 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 -1.5260 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 1.0453 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 2.3280 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 0.0419 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6562 0.8425 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3438 -1.6904 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 1.1716 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 0.0678 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9782 0.9885 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8598 0.1408 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 -4.0382 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -4.9702 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -3.7170 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -4.1463 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -3.5441 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 -2.4618 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8489 0.8492 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 0.0711 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7354 1.8548 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodec-3-ene-5,3'-1H-indole]-2,2',8-trione
4.2 InChl
InChI=1S/C22H23N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-11,16,18H,4-5,8H2,1-3H3,(H,23,28)/t16-,18-,22-/m0/s1
4.3 InChlKey
UHQKDPCPFNXIDU-ZJBJCVSYSA-N
4.4 Canonical SMILES
CC(=CC1C2(C=C3N1C(=O)C4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
4.5 lsomeric SMILES
CC(=C[C@H]1[C@]2(C=C3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
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
