3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-1.8369 4.4698 -0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 -0.0343 -2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 -1.0886 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 0.8014 0.9334 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1881 2.2483 -0.7387 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 0.8587 -0.3034 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1052 -0.0607 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 -0.9002 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 -0.2959 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 1.9385 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 0.7411 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 -0.9153 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 0.3568 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 2.9691 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0781 3.3225 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 -2.0365 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7640 -0.8168 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 -2.5718 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 -1.9626 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 0.7124 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2994 -3.7920 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.2419 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 0.3249 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -0.2869 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 -0.1208 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -0.7328 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1143 -0.6497 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0641 -0.4514 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 -1.1535 -2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5372 -0.4227 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9682 0.3244 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4274 -1.0169 2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 1.6276 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 2.3936 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 2.4320 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 1.3676 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 1.3909 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 0.0742 -2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5352 -0.2879 -2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -1.5168 -2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -1.6233 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 -0.3572 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 2.5924 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 3.8799 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 -2.4825 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8001 -0.3630 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1418 -2.3764 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 1.3843 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8311 -4.4297 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 -4.3966 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2971 -3.5078 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 0.7349 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 -0.3528 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -1.1458 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8517 -1.0051 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 0.5803 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 -0.9351 -3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 -1.3231 -3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -2.0516 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 -0.1515 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0582 0.3566 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 1.3578 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1136 -1.5485 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4911 -0.9866 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 2 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10aS)-10a-[(E)-2-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
4.2 InChl
InChI=1S/C27H32N2O3/c1-18(2)17-32-23-10-8-20(16-24(23)31-6)11-13-27-26(4,5)21-15-19(3)7-9-22(21)29(27)14-12-25(30)28-27/h7-11,13,15-16H,1,12,14,17H2,2-6H3,(H,28,30)/b13-11+/t27-/m0/s1
4.3 InChlKey
FTQXATWVZGELIV-OTQLOIIPSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N3CCC(=O)N[C@@]3(C2(C)C)/C=C/C4=CC(=C(C=C4)OCC(=C)C)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
