3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105105 0 1 0 0 0 0 0999 V2000
2.3457 -2.2732 0.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 2.4194 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -0.8157 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 0.1003 -2.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 -0.5897 1.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3620 -1.8858 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 2.0666 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 4.7090 -1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 -0.7574 -1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 1.0203 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 -2.9966 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 2.2420 0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -0.2729 0.3922 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7835 -0.1947 1.3418 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2872 -2.6288 -0.9180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3114 3.5809 0.2184 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6849 2.3689 -1.6773 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1639 -3.0419 0.7822 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9203 0.6171 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -3.7022 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 4.6304 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 0.3642 1.1546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2920 2.3763 -3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 1.0658 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 -1.0379 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 -4.5038 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 -1.6050 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7593 0.1997 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -2.5870 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 1.6279 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 3.6489 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -1.2897 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1293 2.1554 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1787 0.6945 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 -3.3172 -2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 -5.0607 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5262 4.5389 2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 6.0294 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 1.2513 -3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 2.2520 -4.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 -3.7300 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 -4.7214 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 -4.9681 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 1.6999 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3785 1.4080 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 -1.0872 2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -0.8157 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 0.2978 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -2.4688 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 3.8503 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 3.2102 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -2.8693 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 1.6397 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1903 0.1606 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -3.8071 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 4.4599 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 0.4526 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 3.3263 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 -5.1347 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5466 -2.1805 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0646 -1.5795 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4333 -2.1612 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 0.1319 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 2.8199 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 1.8297 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 2.7542 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8939 1.3894 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6785 -0.2754 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9507 1.0553 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 -2.9345 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 -4.1889 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0478 -2.5821 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 -5.4868 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 -5.7980 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 -5.0003 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 4.6597 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 5.3331 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6079 3.5968 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 6.1682 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4508 6.7868 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0840 6.2797 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 0.2768 -3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 1.4910 -4.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 1.1381 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 1.2788 -3.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 2.4060 -5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 3.0207 -3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -3.3646 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -4.7945 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -3.5589 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 -4.1263 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -5.7736 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -4.4873 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 -4.4409 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 -6.0392 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -4.8045 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 2.1483 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 1.8961 2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 0.6205 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9442 1.5573 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4574 1.2657 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2457 2.3328 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7722 -1.9754 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 -1.1784 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 -1.1065 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 22 1 0 0 0 0
3 32 1 0 0 0 0
4 24 2 0 0 0 0
5 25 2 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
14 48 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 51 1 0 0 0 0
18 26 1 0 0 0 0
18 29 1 0 0 0 0
18 52 1 0 0 0 0
19 34 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 55 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 30 1 0 0 0 0
22 57 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 58 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
45102 1 0 0 0 0
46103 1 0 0 0 0
46104 1 0 0 0 0
46105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
4.2 InChl
InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
4.3 InChlKey
UQCSETXJXJTMKO-UMURLBKASA-N
4.4 Canonical SMILES
CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
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
