3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-2.2669 2.5787 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 0.9014 0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 2.5789 0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 0.9019 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8419 -0.1234 0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8421 -0.1235 -0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3828 -1.9177 -0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 -1.9177 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7537 -2.1349 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7531 -2.1355 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1547 -0.3652 0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1548 -0.3660 -0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3028 -3.8722 -0.9856 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3014 -3.8726 0.9847 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 2.5100 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 3.3848 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 1.6182 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 3.3848 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 1.6187 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 1.7968 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 1.7972 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 0.9619 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 0.9621 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 0.1016 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 0.1022 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6491 -0.7060 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 -0.7058 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8535 -0.9003 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8534 -0.9008 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4888 -2.5785 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 -2.5789 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 3.9444 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 4.1195 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8362 2.2181 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 0.8816 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 3.9443 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 4.1197 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 2.2188 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 0.8820 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 2.4625 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0403 2.4631 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 0.3134 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 1.6178 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 0.3133 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6742 1.6178 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 0.7384 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -0.5865 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7583 0.7394 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6955 -0.5855 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9472 -0.9142 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2783 0.5610 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9469 -0.9151 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2787 0.5603 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1068 -4.4071 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3678 -4.2476 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 -4.2481 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1052 -4.4084 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 26 2 0 0 0 0
5 28 1 0 0 0 0
6 27 2 0 0 0 0
6 29 1 0 0 0 0
7 26 1 0 0 0 0
7 30 2 0 0 0 0
8 27 1 0 0 0 0
8 31 2 0 0 0 0
9 28 2 0 0 0 0
9 30 1 0 0 0 0
10 29 2 0 0 0 0
10 31 1 0 0 0 0
11 28 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 29 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 30 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
14 31 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[2-[3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C17H26N10O4/c18-13-22-9(23-14(19)26-13)1-3-11-28-5-17(6-29-11)7-30-12(31-8-17)4-2-10-24-15(20)27-16(21)25-10/h11-12H,1-8H2,(H4,18,19,22,23,26)(H4,20,21,24,25,27)
4.3 InChlKey
DUZLHGMYNVZMCO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2(COC(O1)CCC3=NC(=NC(=N3)N)N)COC(OC2)CCC4=NC(=NC(=N4)N)N
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
