3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-1.7101 -0.7075 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 1.3725 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -3.3793 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 -0.5698 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3735 -2.2049 1.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 0.2832 0.1019 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3393 1.6437 -0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5663 0.0097 -0.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8189 1.9208 -0.0118 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5943 1.1282 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3309 0.6107 0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8420 0.4663 -0.7173 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3161 2.7905 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 2.4020 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 -1.2709 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -1.0101 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 2.1863 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 0.1995 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 0.7868 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 0.3823 1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 3.1731 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 1.4348 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 2.2987 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 1.0979 -0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7081 1.0980 -0.0846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7869 -1.7127 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 2.3347 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3036 0.0999 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -2.5255 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1438 -0.3057 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 -3.5594 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 -1.3089 0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3353 -4.7615 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6470 -0.6885 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9575 -2.5436 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9426 0.5384 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7783 -1.7097 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 1.4819 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -0.0916 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 0.4565 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 3.6551 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 3.1233 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1073 2.2587 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 3.2504 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 -2.1491 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 -1.4575 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 -1.6883 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 -1.2157 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 1.3765 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 3.1043 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 -0.0204 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 1.5949 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2288 -0.0721 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 0.3377 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5851 4.0768 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 3.3693 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 3.0778 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2506 0.5744 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 1.7577 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 2.2634 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 2.3915 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 3.2257 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2534 1.4180 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7662 0.2282 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 2.1328 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 2.6771 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 3.1735 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 -0.2986 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3473 0.5914 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 -2.3859 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0341 0.0935 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2495 -1.6309 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 -4.7559 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 -5.6639 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0937 -4.8193 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6663 -0.3632 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9322 -2.8976 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6225 -3.3748 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0747 -2.3268 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9420 0.9343 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 1.3478 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8975 0.2868 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7062 -2.5260 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7564 -1.2390 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7597 -2.1392 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 25 1 0 0 0 0
2 69 1 0 0 0 0
3 5 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 2 0 0 0 0
18 51 1 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 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 27 1 0 0 0 0
24 28 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
26 29 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 30 2 0 0 0 0
28 68 1 0 0 0 0
29 31 2 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 72 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 36 1 0 0 0 0
34 37 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16-(5-methyl-1,2-oxazol-3-yl)-17-oxa-16-azapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
4.2 InChl
InChI=1S/C32H48N2O3/c1-20(2)21(3)8-9-22(4)25-10-11-26-29(25,6)14-13-27-30(7)15-12-24(35)19-31(30)16-17-32(26,27)37-34(31)28-18-23(5)36-33-28/h8-9,16-18,20-22,24-27,35H,10-15,19H2,1-7H3/b9-8+/t21-,22+,24-,25+,26+,27?,29+,30+,31+,32-/m0/s1
4.3 InChlKey
JRXPSVJEZHDEBJ-YOGFGPCYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)N2[C@]34C[C@H](CC[C@@]3(C5CC[C@@]6([C@H](CC[C@H]6[C@@]5(O2)C=C4)[C@H](C)/C=C/[C@H](C)C(C)C)C)C)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
