3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
1.8046 6.6113 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 3.0263 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 0.9182 2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 -1.1099 1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 -0.7364 2.7304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 2.4160 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 -0.6989 0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4893 0.5533 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1312 -2.8512 0.4253 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 -4.8281 -0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8903 -3.4519 -0.9766 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 3.5201 0.8795 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9844 3.7676 0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8602 2.3081 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 1.4553 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3440 4.7199 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 4.6451 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 5.8913 -0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2601 5.5140 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 2.1718 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 0.5476 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 0.7632 -0.6541 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1846 0.6421 -2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -1.7487 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -0.7914 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 -1.7053 2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -0.3741 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -1.8845 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -0.4041 1.3508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1952 -1.3350 -2.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 -1.5397 -2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 -3.0986 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6709 -1.0473 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9722 -1.4613 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7065 -1.5811 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -2.6600 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -2.8647 -3.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -3.4248 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4646 -1.2357 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7290 -3.6950 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2098 -1.8282 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0615 -0.4407 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5885 -1.6202 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4401 -0.2325 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2035 -0.8224 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 3.2010 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 4.2187 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.7906 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 2.6148 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 0.8908 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 5.3925 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 4.3966 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 4.9381 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 4.0708 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 6.5511 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 4.9405 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 6.4210 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 0.0389 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 6.8463 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -0.8950 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 1.2129 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 1.0924 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 1.1303 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -1.6466 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 -2.7028 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 -0.7537 3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 -2.4980 3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6401 0.5946 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 -0.7497 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 -1.1124 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8464 -3.9990 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 -3.1700 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 -0.1031 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 -1.4522 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 -2.4711 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8499 -0.9042 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6565 -1.7337 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -3.0961 -3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 -3.4603 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 -4.4566 -3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9266 -1.6405 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7402 -2.4509 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 0.0247 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 -5.0293 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3621 -5.5308 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1353 -4.2331 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1830 -2.0793 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9190 0.3893 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2769 -0.6602 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 59 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 27 2 0 0 0 0
5 29 1 0 0 0 0
5 81 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
7 60 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 32 1 0 0 0 0
9 35 1 0 0 0 0
9 40 1 0 0 0 0
10 40 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
11 40 2 0 0 0 0
11 86 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 21 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 33 2 0 0 0 0
29 34 1 0 0 0 0
29 68 1 0 0 0 0
30 36 1 0 0 0 0
30 69 1 0 0 0 0
31 37 2 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 35 1 0 0 0 0
33 73 1 0 0 0 0
34 39 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 38 2 0 0 0 0
36 78 1 0 0 0 0
37 38 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
41 43 1 0 0 0 0
41 82 1 0 0 0 0
42 44 2 0 0 0 0
42 83 1 0 0 0 0
43 45 2 0 0 0 0
43 87 1 0 0 0 0
44 45 1 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
4.2 InChl
InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25?,26?,27?,28?,29-,30+/m0/s1
4.3 InChlKey
YNAKQOCSOOKXJP-IFNBDZAXSA-N
4.4 Canonical SMILES
C1CC(CC2C1C[C@H](N2C(=O)C(CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)O)C(=O)NCCC5=CCN(C5)C(=N)N)O
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
