3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 95 0 1 0 0 0 0 0999 V2000
-3.2413 0.5359 -0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 -1.0271 2.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 3.0767 1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 2.2530 -2.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 1.2008 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 -3.1021 -2.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 -1.7099 -2.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -0.2768 0.4669 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9424 2.9316 -0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5461 1.8365 -0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 -2.2321 -0.9346 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 -1.2320 -1.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 1.0235 0.9752 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7018 1.4696 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -0.3242 -1.6909 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9607 0.8359 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 -1.3856 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -2.4897 0.4806 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2693 2.5374 0.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1312 -3.4380 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 -0.8010 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 3.7430 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5183 -1.8657 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -0.9294 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -1.1770 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 2.0660 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 2.6938 -0.7960 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8730 1.7895 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5404 -1.2263 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2081 1.3874 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9503 -0.6906 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 2.1762 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 -3.7111 2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -4.7484 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 4.5192 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5448 3.3118 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -1.8829 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 -2.2875 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 2.6573 -2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 -1.9263 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -1.9254 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3235 -1.6560 3.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 0.9458 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6659 1.2634 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 2.5601 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 0.2735 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0180 1.1153 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1324 -2.0593 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 -1.9951 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 -2.9258 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 1.8604 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 -2.9884 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 -0.1545 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 -0.1629 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 4.4241 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -0.4979 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0344 -2.5031 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8413 -2.5106 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -0.1384 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 -1.4831 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 3.7161 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 3.7313 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2302 -0.5975 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0232 -0.5708 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 0.9679 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2188 1.1269 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1186 0.9848 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2502 2.4786 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7311 -1.0320 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2216 -1.1234 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9255 -1.1012 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 -2.2162 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 -4.0760 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 -2.8209 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 -4.4741 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 -5.2359 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 -5.4463 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -4.5925 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 3.8873 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 4.9125 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 5.3743 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 2.8619 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 2.5859 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1428 4.1745 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8689 -2.9313 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6426 -2.9283 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 1.6556 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5312 3.3543 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 2.9264 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -2.9575 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4627 -1.3855 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 -0.2168 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8114 -1.0322 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0455 -1.0316 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8779 -2.4326 3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 25 2 0 0 0 0
3 26 2 0 0 0 0
4 28 2 0 0 0 0
5 32 2 0 0 0 0
6 37 2 0 0 0 0
7 40 2 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 56 1 0 0 0 0
9 19 1 0 0 0 0
9 32 1 0 0 0 0
9 62 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 65 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 72 1 0 0 0 0
12 37 1 0 0 0 0
12 41 1 0 0 0 0
12 92 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 51 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 55 1 0 0 0 0
23 29 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 37 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
27 32 1 0 0 0 0
27 39 1 0 0 0 0
27 61 1 0 0 0 0
29 38 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
38 42 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 41 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
42 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6S,9S,12S)-19-hexyl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
4.2 InChl
InChI=1S/C30H53N5O7/c1-9-10-11-12-13-21-15-23(36)31-16-24(37)34-25(18(4)5)29(40)33-22(14-17(2)3)28(39)32-20(8)27(38)35-26(19(6)7)30(41)42-21/h17-22,25-26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t20-,21?,22-,25-,26-/m0/s1
4.3 InChlKey
QWBKHPNGPXORRV-SKZWQOKYSA-N
4.4 Canonical SMILES
CCCCCCC1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)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
