3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 88 0 1 0 0 0 0 0999 V2000
-0.0412 2.6488 -2.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 0.2373 -2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 0.8091 1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 -2.2226 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8984 1.3625 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -1.4560 -1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -1.2051 2.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 2.6724 0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5528 -1.7308 -2.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1761 0.6608 -1.7526 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 0.3818 0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 0.4168 -1.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4649 0.4446 0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3575 2.0511 -2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 -0.9368 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2901 -0.6444 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 1.5727 -2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6377 -2.1509 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 -1.9079 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 -1.0235 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 -0.4164 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 2.1684 -3.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 2.8336 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -0.2855 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 1.5672 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -2.9325 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -1.4385 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 -2.6943 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5166 -0.6663 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 -3.7949 2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 1.6972 2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 2.5196 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7615 0.1136 -2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6625 -1.1878 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 -1.8130 -2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 -2.4597 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 -0.7240 3.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 2.6264 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9876 -3.7575 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0581 2.1106 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 3.9564 2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1148 2.5979 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -0.5425 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 1.4080 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 -1.0104 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 1.3362 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 1.8935 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -2.4279 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1307 -3.0159 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 -0.1778 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 -1.0170 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 1.5700 -4.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8679 1.8483 -3.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 3.2055 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 2.9068 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 3.8685 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2732 2.4178 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 -3.9145 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -4.7639 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 -3.8894 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 -3.6003 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9969 2.2571 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 1.1691 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 0.5309 -3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9275 0.9654 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -0.5138 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9537 -1.9734 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -0.3717 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6541 -1.6349 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1743 -2.3666 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 -2.5575 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 -1.4337 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2172 2.9388 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 3.2705 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 -0.6406 4.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 0.2387 3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 -1.4314 4.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 2.1920 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 -4.5772 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7431 -3.9363 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4849 -3.7098 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2255 1.3742 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 4.5777 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 4.4469 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1166 2.2606 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 3.3350 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 24 2 0 0 0 0
7 27 1 0 0 0 0
7 37 1 0 0 0 0
8 25 2 0 0 0 0
9 36 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 26 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 27 2 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
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 38 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 40 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 39 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 41 2 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 42 2 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (4R)-4-[(1R,3S)-3-(acetyloxymethyl)-7-methoxy-6-methyl-8-prop-2-enoxy-2-prop-2-enoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
4.2 InChl
InChI=1S/C31H44N2O9/c1-11-13-38-27-24-21(15-19(3)26(27)37-10)16-22(17-40-20(4)34)32(28(35)39-14-12-2)25(24)23-18-41-31(8,9)33(23)29(36)42-30(5,6)7/h11-12,15,22-23,25H,1-2,13-14,16-18H2,3-10H3/t22-,23-,25-/m0/s1
4.3 InChlKey
UJXIWGNJNRZJKF-LSQMVHIFSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(N(C(C2)COC(=O)C)C(=O)OCC=C)C3COC(N3C(=O)OC(C)(C)C)(C)C)C(=C1OC)OCC=C
4.5 lsomeric SMILES
CC1=CC2=C([C@@H](N([C@@H](C2)COC(=O)C)C(=O)OCC=C)[C@@H]3COC(N3C(=O)OC(C)(C)C)(C)C)C(=C1OC)OCC=C
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
