3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 88 0 1 0 0 0 0 0999 V2000
2.2844 -0.9042 1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 2.7101 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -3.5714 1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 -0.6404 0.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4391 -2.6431 0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2123 0.5055 1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5583 3.1879 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 -0.6021 -0.4495 N 0 0 3 0 0 0 0 0 0 0 0 0
5.1063 3.0855 -0.3426 N 0 0 1 0 0 0 0 0 0 0 0 0
3.2949 1.0946 0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0069 1.9218 -0.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9885 0.4553 1.1302 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0596 0.5722 -0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9021 1.1274 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3720 2.1853 -1.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1028 1.9213 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -0.1535 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 0.8803 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 2.5067 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 -0.2867 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4517 -1.2339 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 1.5476 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 -0.3701 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 0.8821 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -1.8553 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4857 -1.5561 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 3.6632 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 -2.4976 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 -1.4432 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -2.4329 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 -2.6477 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7579 1.4639 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -2.4728 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 -1.5063 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8735 0.6887 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 -3.5033 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 2.8241 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 -2.5589 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 -3.5435 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 1.2647 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 -3.8900 2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 3.3947 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 2.6163 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5831 -3.3679 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3723 3.1816 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 2.8893 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 0.9910 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 1.7789 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 0.3317 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 2.7464 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 1.3277 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4825 2.7483 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 1.0685 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 0.5692 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7645 3.2837 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1412 1.7310 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 -2.5647 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 -1.7329 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 -1.7233 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1195 2.9325 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 4.4690 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 4.1153 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 -3.4388 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 -1.8148 -2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 -3.6321 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 -4.2866 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 3.4659 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4171 -4.3572 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -4.1094 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4803 -4.7779 3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8299 -3.0639 3.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 4.4507 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9950 1.0791 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -2.9172 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2977 -4.4152 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6342 -3.3293 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5464 2.1582 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9030 3.7719 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3355 3.6347 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 22 2 0 0 0 0
3 28 1 0 0 0 0
3 41 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 38 1 0 0 0 0
5 44 1 0 0 0 0
6 40 1 0 0 0 0
6 73 1 0 0 0 0
7 43 1 0 0 0 0
7 45 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 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 20 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 26 1 0 0 0 0
21 28 2 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 32 1 0 0 0 0
25 30 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 31 2 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
32 35 2 0 0 0 0
32 37 1 0 0 0 0
33 36 1 0 0 0 0
34 38 2 0 0 0 0
35 40 1 0 0 0 0
36 39 2 0 0 0 0
36 66 1 0 0 0 0
37 42 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
39 68 1 0 0 0 0
40 43 2 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'R,2'S,3R,5'S,13'S)-14-hydroxy-8',10,15-trimethoxy-14'-methylspiro[12-oxa-4-azapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),7(20),8,10,13(18),14,16-heptaene-3,4'-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7,9,11(17)-triene]-2-one
4.2 InChl
InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1
4.3 InChlKey
XWPPHGONALRWBY-SMUAMFJKSA-N
4.4 Canonical SMILES
CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)OC)O[C@@H]3[C@]6(C4)C(=O)C7=C8N6CCC9=C8C(=C(C=C9)OC)OC1=C7C=CC(=C1O)OC
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
