3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94100 0 1 0 0 0 0 0999 V2000
3.2931 -0.0827 1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 2.9178 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 3.5260 -2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0968 1.3249 2.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3090 -2.1968 2.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -6.7151 1.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 2.0615 0.9190 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6165 2.7229 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5178 0.6512 0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4302 1.4297 -0.6114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5768 2.5807 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 2.3199 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 0.9621 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 -0.4392 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 3.1018 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 3.9485 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 4.1062 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 4.5987 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -0.4363 -2.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7692 -1.6080 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 -1.3791 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 1.9528 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.4750 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 -0.3208 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -2.7905 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8321 -1.0737 -3.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 2.2095 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -1.6518 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0785 -2.8029 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 -4.0227 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 1.0360 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4091 -1.6804 -2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 1.3276 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 -4.7532 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7456 0.1737 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2844 0.1728 -0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4030 0.2634 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8962 -1.0195 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8548 -6.0380 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 -0.8133 -2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5984 -0.8557 -2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7808 0.1537 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3674 -1.1929 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9963 -0.3330 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8609 -0.8606 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 1.5232 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 2.1945 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 2.2380 3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 0.9487 -2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 1.6964 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0159 4.3400 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 4.4265 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6784 4.5688 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 5.5236 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 -1.1032 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 0.3997 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1458 0.3445 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 0.1157 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2765 -0.5189 -4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 -1.0824 -3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -2.1137 -3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 3.1203 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 2.4167 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9567 -1.6712 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 -3.7011 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 1.1050 3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 -3.7838 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -4.7093 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 0.1282 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 0.8461 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 -1.5791 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9538 -2.3993 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -2.0906 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 1.5103 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 2.2623 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -0.7776 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 -4.1053 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -5.0003 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6590 1.1154 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.1782 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6995 1.2469 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4123 -1.9529 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -6.7109 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9775 -5.8085 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -1.7909 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8890 -0.6363 -3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0603 0.0629 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0269 -1.6893 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 0.5690 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0166 -1.6355 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 -0.3204 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 -6.1081 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 -7.5408 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9080 -1.0115 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 66 1 0 0 0 0
5 21 2 0 0 0 0
6 39 1 0 0 0 0
6 92 1 0 0 0 0
6 93 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 46 1 0 0 0 0
11 17 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 22 2 0 0 0 0
13 19 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 20 1 0 0 0 0
14 23 2 0 0 0 0
16 18 2 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 32 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
30 34 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 39 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 76 1 0 0 0 0
36 38 1 0 0 0 0
36 42 1 0 0 0 0
36 79 1 0 0 0 0
37 40 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 41 1 0 0 0 0
38 43 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 41 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
42 44 2 0 0 0 0
42 89 1 0 0 0 0
43 45 2 0 0 0 0
43 90 1 0 0 0 0
44 45 1 0 0 0 0
44 91 1 0 0 0 0
45 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'R,3S,6'R,9'E,11'S)-9'-[4-[(1S,4aR,8aR)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1-hydroxybutylidene]-7-(3-aminopropyl)-11'-[(2S)-2-methylbutyl]spiro[2-benzofuran-3,10'-8-oxatricyclo[4.3.2.01,6]undec-4-ene]-1,7'-dione
4.2 InChl
InChI=1S/C39H49NO5/c1-3-25(2)24-32-37-21-6-7-22-38(37,39(32)30-19-9-16-28(17-11-23-40)33(30)35(42)45-39)34(44-36(37)43)31(41)20-10-15-27-14-8-13-26-12-4-5-18-29(26)27/h4-6,9,12,16,18-19,21,25-27,29,32,41H,3,7-8,10-11,13-15,17,20,22-24,40H2,1-2H3/b34-31+/t25-,26-,27-,29+,32-,37-,38+,39+/m0/s1
4.3 InChlKey
NMMQQKLEBMIWSQ-FQPBQJORSA-N
4.4 Canonical SMILES
CC[C@H](C)C[C@H]1[C@]23C=CCC[C@@]2([C@@]14C5=CC=CC(=C5C(=O)O4)CCCN)/C(=C(/CCC[C@@H]6CCC[C@H]7[C@H]6C=CC=C7)\O)/OC3=O
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
