3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-0.7417 2.8155 2.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -1.4986 -0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 0.1749 2.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0512 -2.8678 -1.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 1.4231 1.8205 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -1.2240 0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -1.3905 0.4543 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 1.8105 0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5111 3.1130 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 1.1016 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 0.9031 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 2.1089 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8753 -0.0962 0.9788 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5250 0.7110 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 3.9694 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7795 3.9040 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 2.7770 -2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 0.2980 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 -0.0814 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 -0.4587 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -0.6929 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -0.5045 -1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 -2.1470 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2947 -1.7350 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -2.1149 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 -0.2913 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 -1.7552 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 -2.7298 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 3.0620 -3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 -2.9362 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -1.0769 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9359 -3.2745 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2794 -1.2964 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 0.7765 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 1.7688 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 0.0939 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 4.1708 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6805 3.5662 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 4.9565 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 4.2242 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 3.3547 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 4.8310 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 1.4384 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 2.2913 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1630 0.3655 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1520 -1.2813 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 -0.9999 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 -0.8270 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5922 -2.1765 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 0.1781 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9845 -2.3130 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8712 -3.6655 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 2.7836 -4.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 3.5647 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 -3.6405 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 -1.2410 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 -3.7946 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 -3.6322 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6912 -3.5823 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 -1.7830 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0945 -1.5164 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2768 -0.2175 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 25 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 24 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 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 29 2 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 30 2 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 31 2 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-[[(3S)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C26H29N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,8-12,17H,1,7,13-14H2,2-5H3,(H,27,30)(H,28,32)/t17-,26-/m0/s1
4.3 InChlKey
BNEIQGIAKQAPAP-QLXKLKPCSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]3(C[C@H]4C(=O)N5CCC=C5C(=O)N4)C(C)(C)C=C)C
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
