3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.3230 3.0255 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 0.7577 -1.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 2.2440 -0.2788 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4601 -0.5537 -0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0553 -0.4917 0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2607 0.5604 0.7127 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0213 -1.9420 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6344 0.9087 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8253 -1.6040 -0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2516 -3.0002 -0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7950 0.4804 0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2545 -3.0493 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 1.9382 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 1.0006 0.2649 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8382 1.9900 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 -2.0356 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 -0.9483 0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3332 -1.5136 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 -0.1299 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 -4.1377 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 1.5458 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 0.9818 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 -1.1589 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 1.8898 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 3.2422 -0.7151 C 0 5 0 0 0 0 0 0 0 0 0 0
0.5708 -0.4023 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 -0.6762 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1415 0.3974 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 -2.1052 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 1.0894 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 -1.4393 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3952 -3.1809 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 -2.9639 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 -4.0259 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 2.1801 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1397 2.7340 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 1.8669 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 2.9877 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8841 -3.0244 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -1.9647 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 -1.1130 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5372 -1.7707 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 -2.2380 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 0.0370 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 -0.1082 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 -5.0937 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 -4.2547 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 -3.9604 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 1.5794 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1958 2.5684 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 1.3061 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 1.8750 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6249 0.9774 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 0.1047 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0355 -0.9823 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 -0.4971 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 -2.1855 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 11 1 0 0 0 0
2 24 2 0 0 0 0
3 14 1 0 0 0 0
3 25 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
M CHG 2 3 1 25 -1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,3aS,5aS,6S,8aR,9S,10aS,10bS,10cS)-3-isocyanato-6-isocyano-2,3,6,9-tetramethyl-1,2,3a,4,5,5a,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene
4.2 InChl
InChI=1S/C22H32N2O/c1-13-10-15-11-14(2)22(4,24-12-25)18-7-6-17-20(19(15)18)16(13)8-9-21(17,3)23-5/h13-20H,6-11H2,1-4H3/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1
4.3 InChlKey
JPVQWQHQVMGVQB-OXEUSEQRSA-N
4.4 Canonical SMILES
C[C@H]1C[C@H]2C[C@H]([C@@]([C@@H]3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)[N+]#[C-])(C)N=C=O)C
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
