3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
1.8309 -1.9836 -0.5166 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 2.4660 0.0954 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 0.4552 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -0.8648 0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 -1.8636 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 0.2563 0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7644 -1.8207 0.9875 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7170 -0.3982 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 -2.1502 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 1.1101 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -0.6740 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 -3.7222 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.0826 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 3.5630 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 3.4075 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -4.7134 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.2050 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 -4.0580 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -1.2736 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8343 -2.0186 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 3.1031 -2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 3.8180 2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 4.8606 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 3.7166 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 -6.0401 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 0.4817 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1235 -5.3848 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1140 -0.5869 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -6.3758 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6952 0.2906 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 3.9409 -3.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 4.5376 3.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 5.6983 -2.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 4.4362 1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3832 -3.2958 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 -0.8943 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 5.2385 -3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 4.8467 3.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7361 -3.4487 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9916 -1.0473 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5402 -2.3245 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0373 0.8626 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 -2.4902 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 0.1746 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 -0.4840 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -2.7589 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -2.6506 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 0.4856 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0869 1.5056 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -2.7382 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4187 -4.5053 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 -0.0406 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4461 -3.3276 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 -1.9530 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 2.0985 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 3.5873 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 5.2409 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 3.4295 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -6.8130 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 1.1658 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 -5.6479 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 -0.7361 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 -7.4093 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 0.8254 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 3.5821 -4.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 4.8574 4.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 6.7081 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 4.6802 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -4.1804 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2940 0.1270 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7851 5.8902 -4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 5.4078 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -4.4430 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6191 -0.1728 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5937 -2.4435 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
5 50 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 21 2 0 0 0 0
14 23 1 0 0 0 0
15 22 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 51 1 0 0 0 0
17 26 1 0 0 0 0
17 52 1 0 0 0 0
18 27 2 0 0 0 0
18 53 1 0 0 0 0
19 28 2 0 0 0 0
19 54 1 0 0 0 0
20 35 2 0 0 0 0
20 36 1 0 0 0 0
21 31 1 0 0 0 0
21 55 1 0 0 0 0
22 32 1 0 0 0 0
22 56 1 0 0 0 0
23 33 2 0 0 0 0
23 57 1 0 0 0 0
24 34 2 0 0 0 0
24 58 1 0 0 0 0
25 29 2 0 0 0 0
25 59 1 0 0 0 0
26 30 2 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 37 2 0 0 0 0
31 65 1 0 0 0 0
32 38 2 0 0 0 0
32 66 1 0 0 0 0
33 37 1 0 0 0 0
33 67 1 0 0 0 0
34 38 1 0 0 0 0
34 68 1 0 0 0 0
35 39 1 0 0 0 0
35 69 1 0 0 0 0
36 40 2 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 41 2 0 0 0 0
39 73 1 0 0 0 0
40 41 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-N-phenylpyrrolidine-1-carboxamide
4.2 InChl
InChI=1S/C36H34N2OP2/c39-36(37-29-16-6-1-7-17-29)38-27-35(41(33-22-12-4-13-23-33)34-24-14-5-15-25-34)26-30(38)28-40(31-18-8-2-9-19-31)32-20-10-3-11-21-32/h1-25,30,35H,26-28H2,(H,37,39)/t30-,35-/m0/s1
4.3 InChlKey
AAYSIAJWYYFANM-QGRQJHSQSA-N
4.4 Canonical SMILES
C1C(CN(C1CP(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6
4.5 lsomeric SMILES
C1[C@@H](CN([C@@H]1CP(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6
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
