3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-3.0469 -0.6310 -1.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 1.5691 1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8110 -1.8403 1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 1.8119 2.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -0.6387 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 6.0484 2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 5.4681 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 1.9800 -0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -1.2869 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 2.6401 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 -2.6981 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 -0.1789 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7165 1.5133 -1.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 0.9485 -0.7517 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3517 1.3131 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4282 2.0282 -2.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 2.7606 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -0.3972 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 2.2364 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 -2.5986 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5530 3.3275 0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1300 -3.5646 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 -2.3791 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9597 -2.3504 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4846 4.2181 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 1.2348 0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4104 -3.3726 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 -4.7949 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 1.9331 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 1.7168 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 -0.9852 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 -3.7916 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 -4.8968 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 1.3776 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4335 5.2874 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 -4.8286 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 -5.3844 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 0.1952 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 2.1729 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 0.3027 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 -0.9642 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 -0.6951 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -1.9706 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8007 -1.8360 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 0.9662 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1238 2.0129 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8491 0.4497 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 1.2975 -3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 2.7056 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 3.7641 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 2.8357 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -2.9771 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 3.9687 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 -0.9877 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 -3.1467 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 -2.3414 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 3.6460 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 4.7145 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 1.3947 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 2.6571 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 -3.0198 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -3.4090 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -3.0284 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0677 -5.4106 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 2.8089 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 1.3155 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 -4.2001 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 -4.4993 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1029 -2.8620 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -5.3104 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 -5.6347 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -4.7853 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -0.5452 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 -4.3325 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -4.3505 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -5.8658 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -5.1827 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 -6.4749 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.0495 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 3.1446 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2859 1.8635 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 -1.0865 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6148 -0.5913 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 6.7562 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8036 -2.8670 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5282 -2.6301 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 24 2 0 0 0 0
4 29 2 0 0 0 0
5 31 2 0 0 0 0
6 35 1 0 0 0 0
6 84 1 0 0 0 0
7 35 2 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 54 1 0 0 0 0
10 21 1 0 0 0 0
10 29 1 0 0 0 0
10 60 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 63 1 0 0 0 0
12 26 1 0 0 0 0
12 31 1 0 0 0 0
12 73 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 81 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 31 1 0 0 0 0
23 56 1 0 0 0 0
25 35 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 36 1 0 0 0 0
28 37 1 0 0 0 0
28 64 1 0 0 0 0
30 34 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 38 1 0 0 0 0
34 39 2 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 40 1 0 0 0 0
38 41 2 0 0 0 0
39 80 1 0 0 0 0
40 42 2 0 0 0 0
41 43 1 0 0 0 0
41 82 1 0 0 0 0
42 44 1 0 0 0 0
42 83 1 0 0 0 0
43 44 2 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
4.2 InChl
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
4.3 InChlKey
VYCMAAOURFJIHD-PJNXIOHISA-N
4.4 Canonical SMILES
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
4.5 lsomeric SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
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
