3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 77 0 0 0 0 0 0 0999 V2000
-2.7589 -1.7515 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -1.4566 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 1.2489 1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 -2.4830 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7775 0.2436 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 3.2664 1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -0.4949 -1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 0.1716 -1.3256 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6317 2.4926 -0.5934 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 2.7408 -1.7922 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 -0.2291 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 0.4768 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -0.4987 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 1.5068 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 1.4052 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 3.6727 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 2.6669 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 3.8081 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5174 -1.6492 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 -2.9011 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 -0.3040 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 2.4079 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0835 -2.0099 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2118 1.0768 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7454 -2.8782 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 -2.8142 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -4.1546 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 -2.3492 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 -0.9783 2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 -3.2717 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 2.2258 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8863 -0.2619 2.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 1.0753 3.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 0.7976 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -0.8558 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 0.9648 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -0.0817 -2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.1873 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 -1.5790 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 0.9938 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 2.0639 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 1.5253 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 1.2814 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 3.6681 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 4.5529 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 2.6575 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 3.5496 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 4.7781 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7346 3.7915 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 2.8462 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5203 -3.6012 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -1.8890 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 -3.1381 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 -3.6632 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 -1.8901 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 -2.7843 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 -5.0267 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -4.4210 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3580 -4.0440 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0020 -3.0180 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 -1.4889 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 -2.8570 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 -1.4562 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 -0.5138 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9185 -0.1703 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9562 -3.7555 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -3.0376 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 -3.9939 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 1.9809 4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 2.4168 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 3.1724 3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 -0.4642 4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 -0.2781 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3370 -1.0806 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3022 2.0609 3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 0.4450 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 0.6790 4.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 50 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 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 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 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
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
4.2 InChl
InChI=1S/C23H44N4O6/c1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9/h24H,10-17H2,1-9H3
4.3 InChlKey
ZXASHTYJQJMCQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCNCCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(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
