3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 80 0 1 0 0 0 0 0999 V2000
8.0918 3.2885 0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -3.0993 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1530 1.6387 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5502 0.9748 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -1.0031 2.1699 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 -1.3546 2.0417 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9622 -0.0873 -0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4547 1.6878 -0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1835 2.3811 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7134 2.5251 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5627 0.1991 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7866 2.1298 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8958 1.6632 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8405 -0.1718 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6868 -0.7842 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 0.6475 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 2.0159 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2838 -1.4790 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1093 -2.1186 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 0.0083 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3962 -2.4622 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 1.3621 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 0.3397 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.5354 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9722 -2.6911 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 -0.5579 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1046 0.0270 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4001 0.1728 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7359 1.4179 -1.4389 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0446 1.5609 0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8936 -1.3638 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3418 -1.4064 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9639 1.5472 -2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5692 1.8357 2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 -1.3954 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -1.3739 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9121 -0.8534 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 -1.9268 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -0.8427 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 -1.9160 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 3.2622 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 2.0204 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 3.4865 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4986 0.9493 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 -0.4730 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 0.3745 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 2.8115 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2767 -1.7382 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7063 -3.5042 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 1.6509 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 -1.4966 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -3.5969 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 -2.0571 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 -2.2231 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 0.1646 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7722 -0.1185 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8492 -0.7473 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1213 -0.5920 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5503 0.1445 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0154 2.1971 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3180 2.3414 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 -1.7297 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9277 -2.1785 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 -2.0617 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4138 2.5395 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7087 1.3981 -3.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7331 0.8199 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7641 1.8006 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0406 2.8235 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3386 1.1083 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1477 -0.4409 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3685 -2.3514 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 -0.4313 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0462 -2.3335 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 24 2 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
17 22 2 0 0 0 0
17 47 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 31 2 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 34 1 0 0 0 0
30 61 1 0 0 0 0
31 36 1 0 0 0 0
31 64 1 0 0 0 0
32 35 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 39 1 0 0 0 0
37 71 1 0 0 0 0
38 40 2 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2'S,3R)-2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
4.2 InChl
InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
4.3 InChlKey
DADASRPKWOGKCU-FVTQAUBDSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)CC2=CC=C(C=C2)C=CC3=NNC4=C3C=CC(=C4)C5CC56C7=C(C=CC(=C7)OC)NC6=O
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O
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
