3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
2.3651 -0.1920 1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 0.1844 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 0.9357 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -3.0763 1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 -1.9568 -2.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -1.2859 -2.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5626 -0.2567 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 -2.3593 0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 2.2554 2.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -1.3909 0.8372 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 1.1434 -0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 -0.0330 -0.4001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3465 0.0122 0.4427 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4268 0.3232 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 1.1908 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1988 -1.0162 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 0.0484 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4149 -2.1288 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 0.7209 0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9157 -1.9432 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -1.1273 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 -1.0313 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4183 -0.1970 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3966 2.1723 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 -0.7507 -1.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8335 -1.3017 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6123 -1.0448 -1.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2775 0.1382 -0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4286 0.6153 0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8588 1.0846 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5695 -0.1097 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0127 1.8677 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 3.4437 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 2.1946 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9466 -0.1831 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9319 2.1187 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6239 0.9352 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -0.5372 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 0.6421 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 1.3651 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 -0.2846 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 1.6999 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -2.3972 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -3.0294 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 1.6150 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 -1.6920 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 -0.9806 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 1.8291 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 1.9963 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0652 -0.0544 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 -1.9588 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4225 0.9475 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3577 -0.1630 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0455 2.6965 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0162 1.6908 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 4.1021 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 3.8490 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 3.1245 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5037 -1.0943 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5547 -2.5904 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2459 -1.4538 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0615 0.5492 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4672 2.9850 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6949 0.8854 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5592 3.0572 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 60 1 0 0 0 0
6 27 1 0 0 0 0
6 61 1 0 0 0 0
7 28 1 0 0 0 0
7 62 1 0 0 0 0
8 26 2 0 0 0 0
9 32 1 0 0 0 0
9 65 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 49 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 21 2 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
21 26 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 33 2 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 32 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 36 1 0 0 0 0
34 58 1 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
36 37 2 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
4.2 InChl
InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1
4.3 InChlKey
ODQBQUXGRYBRTP-FWMZWJSFSA-N
4.4 Canonical SMILES
C=CC1C2CC3C4=C(CN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
4.5 lsomeric SMILES
C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
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
