3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 87 0 1 0 0 0 0 0999 V2000
-2.0513 1.6269 2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 2.9641 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.4236 0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 -2.9311 2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 2.1644 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 0.7888 -1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 -1.5869 -0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -1.1082 -1.7367 N 0 0 2 0 0 0 0 0 0 0 0 0
5.7705 0.2055 -1.9077 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 -1.0777 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2537 -0.5801 1.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8769 -0.5581 -0.9731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3651 -0.3405 1.0014 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7988 0.9725 -0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6158 0.9293 1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1663 1.5497 -0.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2463 1.0966 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 -1.0224 0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8181 -2.6310 0.6812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5321 -1.2769 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 -0.1558 0.2685 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1420 0.9203 1.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2423 1.4257 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 -0.8556 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 0.3098 -1.1826 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6879 -2.4995 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 -3.2988 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 -0.7554 -3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -1.5647 -3.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -4.2359 2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1055 2.1961 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9350 -0.6184 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 0.6968 -3.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 0.5293 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7382 0.9065 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 1.2351 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5977 1.9896 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7064 2.3181 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5818 2.6952 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -0.8339 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 -0.8425 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 -0.3189 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4523 1.5334 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1985 1.4743 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 1.8171 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 -3.1027 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 -1.8839 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 -1.9536 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 -0.4965 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3923 0.6070 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 1.3191 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 2.3862 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 0.1351 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -1.5851 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 -0.5628 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -2.5675 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -2.9935 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5495 -3.4181 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 -4.3143 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 1.2051 3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 3.3356 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 -0.9824 -3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 0.3137 -3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -1.2411 -3.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 -2.6354 -3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -1.4339 -5.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 -4.3696 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8421 -5.0163 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -4.3592 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5165 3.1839 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1483 2.0452 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7151 1.4466 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 -0.3441 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8063 1.3092 -3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5544 1.0715 -3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 0.9589 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 2.2943 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6965 2.8659 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4098 0.4971 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -0.5698 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2516 3.5379 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 60 1 0 0 0 0
2 16 1 0 0 0 0
2 61 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 32 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
9 35 1 0 0 0 0
9 79 1 0 0 0 0
9 80 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
38 39 2 0 0 0 0
38 78 1 0 0 0 0
39 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4S,5R,6S,8S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
4.2 InChl
InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23?,24?,25+,27-,28+,29?,30+/m1/s1
4.3 InChlKey
VSUODASNSRJNCP-BXUVZERWSA-N
4.4 Canonical SMILES
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N
4.5 lsomeric SMILES
CCN1C[C@@]2(CCC(C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N
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
