3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
1.3842 2.3801 -1.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 3.2925 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6749 2.1059 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 -3.1566 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 0.2439 2.1292 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 1.4544 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6566 0.9782 0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1559 0.9653 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2008 0.0731 -1.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0864 0.4329 1.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6708 1.1157 -1.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6670 1.1106 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 -0.0319 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 2.3945 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 -1.0640 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 -0.2871 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 2.0912 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 -0.6853 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 0.0755 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -2.3287 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -1.6244 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 -0.8517 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -2.5830 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2549 -3.4832 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 -2.1998 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 2.2890 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 -2.7070 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6328 1.3692 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0112 0.5362 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 -0.5993 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 1.1603 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 0.6314 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 2.1674 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 0.2053 -2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 -1.0350 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 3.0954 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 2.8337 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 -0.2009 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3146 -1.5826 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 -0.2062 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 -2.5544 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -1.9410 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 -0.4914 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -3.6381 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 -3.8180 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 -3.2594 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 -4.3212 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2663 1.3273 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0623 2.8256 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3858 2.8909 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 -3.5979 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 -2.1338 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 -2.1560 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,7Z,8S,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
4.2 InChl
InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15+,17+,19+,21+/m1/s1
4.3 InChlKey
ZORKKCARNQAZRJ-YHEJMRRESA-N
4.4 Canonical SMILES
CC=C1CNC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC
4.5 lsomeric SMILES
C/C=C/1\CN[C@H]2C[C@@]3([C@@H]4C[C@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC
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
