3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
3.9666 -1.2680 -2.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 3.1430 0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -2.3469 -1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3467 -1.1022 3.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 0.5513 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 -0.0978 3.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0918 4.6802 2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 0.9938 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -2.8733 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 1.8861 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 -0.5865 0.8993 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 0.2338 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 -1.3483 2.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 2.1907 -0.7619 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2293 3.3327 -1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 2.8521 -3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 1.3540 -3.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -2.7556 1.7716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1579 -4.1095 2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -4.5874 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3142 -4.0764 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -0.6106 0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0317 -0.3347 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 2.4273 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 -2.1074 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 -1.9681 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -0.8848 -0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8235 -1.6195 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0933 2.0166 -0.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2318 -2.1078 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -0.5677 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 0.8601 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 3.3401 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 -0.3618 2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -0.3843 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7909 -3.5134 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2431 -1.0641 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5902 -1.4291 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 3.6989 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6106 -2.6545 -2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7132 -1.0013 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 3.2777 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 4.4503 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 -3.4522 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8566 -1.7989 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 3.6079 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 4.7804 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8772 -3.0245 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 4.3593 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 2.1141 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 3.4435 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 4.2982 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 3.0574 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 3.3347 -3.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 1.1032 -3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 0.7812 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 -2.5889 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 -4.8084 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 -4.0583 3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -5.6732 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -4.1319 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 -3.8476 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9317 -4.7945 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 0.1631 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9951 -2.1386 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 -2.7684 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 -1.0510 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 1.9290 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 1.3541 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1249 -1.9948 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 -0.7199 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 -0.6649 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 0.4798 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 0.5947 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -1.8513 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 3.3246 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 4.1520 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -0.5549 3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 0.6279 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9593 -3.7033 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7450 -3.6453 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0990 -4.2747 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3525 -1.0856 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 -0.0534 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2289 -1.2489 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -2.9993 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7089 -0.0496 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 2.7089 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 4.7813 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7705 -4.4060 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7309 -1.4661 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1051 3.2791 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 5.3653 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7676 -3.6455 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 5.2011 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 28 2 0 0 0 0
5 32 2 0 0 0 0
6 35 2 0 0 0 0
7 49 1 0 0 0 0
7 95 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
10 24 1 0 0 0 0
10 29 1 0 0 0 0
10 69 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
11 71 1 0 0 0 0
12 27 1 0 0 0 0
12 32 1 0 0 0 0
12 74 1 0 0 0 0
13 28 1 0 0 0 0
13 34 1 0 0 0 0
13 75 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
18 57 1 0 0 0 0
19 20 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 21 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 64 1 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 31 1 0 0 0 0
27 67 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 68 1 0 0 0 0
30 36 1 0 0 0 0
30 37 1 0 0 0 0
30 70 1 0 0 0 0
31 38 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 39 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 35 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
39 42 2 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
40 86 1 0 0 0 0
41 45 2 0 0 0 0
41 87 1 0 0 0 0
42 46 1 0 0 0 0
42 88 1 0 0 0 0
43 47 2 0 0 0 0
43 89 1 0 0 0 0
44 48 2 0 0 0 0
44 90 1 0 0 0 0
45 48 1 0 0 0 0
45 91 1 0 0 0 0
46 49 2 0 0 0 0
46 92 1 0 0 0 0
47 49 1 0 0 0 0
47 93 1 0 0 0 0
48 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6S,9S,15S,21S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
4.2 InChl
InChI=1S/C36H46N6O7/c1-22(2)18-27-35(48)42-17-7-11-30(42)34(47)39-26(19-24-12-14-25(43)15-13-24)32(45)40-28(20-23-8-4-3-5-9-23)36(49)41-16-6-10-29(41)33(46)37-21-31(44)38-27/h3-5,8-9,12-15,22,26-30,43H,6-7,10-11,16-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t26-,27-,28-,29-,30-/m0/s1
4.3 InChlKey
YDLHKSVFBRKLJF-IIZANFQQSA-N
4.4 Canonical SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N1)CC4=CC=CC=C4)CC5=CC=C(C=C5)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
