3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
4.6713 -0.4621 0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 0.3409 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3309 -1.2755 -3.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0234 -2.4741 -1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 -0.9627 -2.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 -1.2474 2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 3.0982 -2.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7874 2.7471 -1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 1.5138 -1.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -0.8187 1.2107 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8978 -1.5668 -1.7727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1002 -1.4172 -0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7724 -0.6084 -1.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6603 -1.4638 0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4793 -0.6759 0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4478 -0.2578 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 -0.1055 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1994 0.4114 -2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 0.6676 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 1.6763 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8259 -1.1998 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4925 -1.1020 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 1.3434 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 0.5718 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 -1.4396 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 2.3122 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0110 2.1868 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 0.0762 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 1.1721 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6714 -1.6168 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0044 -2.2678 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 3.0829 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 1.9487 3.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4987 -2.4464 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 -2.7653 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 3.0242 3.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5417 -2.6036 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 -0.4739 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0213 0.4176 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 -2.4439 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 -1.6573 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1368 0.6784 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 -0.2814 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9714 2.0392 -2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9736 2.4764 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 -0.2023 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6150 -1.9489 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4698 -0.1005 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 -0.8871 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 0.0121 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 -0.8859 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6371 -0.3528 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5782 -3.3152 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -1.8706 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 -1.3768 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -2.5178 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 4.1292 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9654 3.0070 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 1.7885 3.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1008 -1.0728 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4093 -2.8459 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8260 -3.4116 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 3.9748 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 3.1737 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 2.7840 4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 3.3550 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 52 1 0 0 0 0
4 12 1 0 0 0 0
4 53 1 0 0 0 0
5 13 1 0 0 0 0
5 54 1 0 0 0 0
6 21 1 0 0 0 0
6 60 1 0 0 0 0
7 26 2 0 0 0 0
8 32 1 0 0 0 0
8 66 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 24 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 30 2 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 48 1 0 0 0 0
25 31 2 0 0 0 0
26 27 1 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 33 2 0 0 0 0
30 34 1 0 0 0 0
30 55 1 0 0 0 0
31 35 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
33 36 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(hydroxymethyl)-2-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-en-2-yl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-4-one
4.2 InChl
InChI=1S/C26H30N2O8/c1-2-13(12-35-26-24(33)23(32)22(31)20(11-30)36-26)16-9-19-21-15(14-5-3-4-6-18(14)27-21)7-8-28(19)25(34)17(16)10-29/h2-6,9,20,22-24,26-27,29-33H,7-8,10-12H2,1H3/b13-2-/t20-,22-,23+,24-,26-/m1/s1
4.3 InChlKey
XRSKCXMPZFQFCK-KHOJUKHBSA-N
4.4 Canonical SMILES
C/C=C(/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C2=C(C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45)CO
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
