3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.4114 -1.1127 -0.6035 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 -2.0375 1.5721 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 2.6352 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6430 1.1617 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 -2.5599 0.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4946 0.1882 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3019 1.3352 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3849 -1.5985 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4228 1.5557 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 -0.3437 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 -0.1556 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 -1.2430 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 -1.0547 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 3.0535 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 2.8613 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1069 0.8550 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 -1.8295 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 -3.6525 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5645 1.7217 1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7537 -0.1249 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 -0.4413 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 1.4959 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 -0.4533 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 -1.0967 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 0.8403 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1057 3.2586 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2702 0.8966 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2956 1.0420 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -3.1035 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1928 1.9676 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 1.2525 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2524 2.6337 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -0.0781 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 0.2568 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 -1.6378 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5696 -1.3217 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 2.5737 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 4.1353 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 2.8270 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 3.9337 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0338 2.4960 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 2.3833 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 -4.3756 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9335 -3.2487 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 -4.1962 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 1.0405 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1718 2.7417 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2550 1.6910 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4952 -0.2420 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9279 -0.8063 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2248 -0.4470 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 -0.9515 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 2.5076 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 -2.1059 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 1.3474 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 -2.6255 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -1.6102 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 56 1 0 0 0 0
2 57 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 29 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N',2-bis[4-(2-methylpropyl)phenyl]propanimidamide
4.2 InChl
InChI=1S/C23H32N2/c1-16(2)14-19-6-10-21(11-7-19)18(5)23(24)25-22-12-8-20(9-13-22)15-17(3)4/h6-13,16-18H,14-15H2,1-5H3,(H2,24,25)/t18-/m1/s1
4.3 InChlKey
QNVUVIPUIFKGRG-GOSISDBHSA-N
4.4 Canonical SMILES
C[C@H](C1=CC=C(C=C1)CC(C)C)C(=NC2=CC=C(C=C2)CC(C)C)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
