3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
-0.1524 1.4479 -2.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -2.7646 -0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3062 1.0180 1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0577 0.6105 -2.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 -0.8921 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6322 2.7536 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.3838 -1.0452 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1041 -2.7200 0.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 0.4185 -1.7301 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0578 -0.5195 -1.1619 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0251 -0.6113 -2.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0207 0.4983 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5324 0.5959 -3.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8112 -1.5893 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6159 -0.0501 -3.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 0.1080 -3.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 1.4281 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -0.3736 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.4882 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2968 3.8514 0.9791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0751 4.6480 0.4573 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0993 -2.1009 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 5.8896 1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5297 4.7407 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0665 6.7493 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 5.9403 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 3.7385 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 6.7657 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1382 -1.5036 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -4.0398 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3834 -2.8310 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 -2.5922 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 -0.5333 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3849 -4.4373 2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0888 -1.4775 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -2.7105 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3653 -0.6517 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6369 -1.7403 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 -5.7970 2.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4318 -1.5703 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9728 -1.8660 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 -1.8284 2.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7300 -3.1300 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 -0.0396 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -1.5666 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 0.7350 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 1.1801 -3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 -0.4563 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -0.1597 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -2.2420 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 -0.7179 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 3.4387 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 2.9773 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 4.9934 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 -2.8229 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 -1.2946 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 5.5414 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 4.1577 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 5.0899 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -2.1365 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 7.1881 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 7.5851 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 5.6008 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1279 6.5772 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 4.2536 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9685 2.8473 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 3.4086 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 7.0663 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2946 6.2442 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 7.6752 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -4.7972 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 -4.0468 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 -3.2204 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 -3.5311 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 -3.3550 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9790 0.3365 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1974 -3.6902 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 -4.4824 2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2528 -1.1186 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4943 -0.7152 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 -3.5664 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 0.1127 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1234 -6.5769 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 -5.7932 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 -6.0609 3.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3062 -1.8940 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0943 -2.2808 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9254 -0.5934 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5939 -1.0097 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8863 -1.8271 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3663 -0.9237 3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3442 -2.6932 3.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 -3.1421 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8210 -3.1618 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 -4.0467 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 53 1 0 0 0 0
7 18 1 0 0 0 0
7 29 1 0 0 0 0
7 60 1 0 0 0 0
8 22 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
12 17 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
15 16 2 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 35 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 36 1 0 0 0 0
32 75 1 0 0 0 0
33 37 2 0 0 0 0
33 76 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 40 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 38 2 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
37 82 1 0 0 0 0
38 41 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C35H52N4O4/c1-7-18-38(19-8-2)20-21-39-31(33(41)37-27-11-9-10-23(5)24(27)6)35-17-16-28(43-35)29(30(35)34(39)42)32(40)36-26-14-12-25(13-15-26)22(3)4/h12-17,22-24,27-31H,7-11,18-21H2,1-6H3,(H,36,40)(H,37,41)/t23-,24+,27+,28+,29+,30+,31-,35-/m0/s1
4.3 InChlKey
MNMBDHWJWGEMOP-SNUAMKGVSA-N
4.4 Canonical SMILES
CCCN(CCC)CCN1[C@H]([C@@]23C=C[C@@H](O2)[C@H]([C@@H]3C1=O)C(=O)NC4=CC=C(C=C4)C(C)C)C(=O)N[C@@H]5CCC[C@@H]([C@H]5C)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
