3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
1.3955 1.9878 1.1141 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 0.7222 1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 0.7729 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 -0.5539 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 2.2546 2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 3.0289 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 -0.8320 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 -0.4450 1.7328 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8492 -1.5984 2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -2.3495 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -1.9102 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8790 0.8758 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 -0.2355 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -3.4051 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7549 -2.5241 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 1.4489 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -4.0210 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 -3.5843 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 0.4280 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 2.5158 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 2.0915 -1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 1.3791 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 1.5199 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 0.7706 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9019 1.0389 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 0.2897 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9585 0.4238 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1309 -0.0892 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6211 -0.3266 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 -1.2571 3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 -2.2428 2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 1.1320 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 1.6934 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 -3.7531 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2264 -2.2072 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 -4.8495 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 -4.0770 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 -0.2025 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3628 0.9374 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7620 -0.2398 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5717 2.0615 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 3.2206 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 3.0807 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 1.3965 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 2.8394 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7940 2.5971 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 1.9875 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 0.6471 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9192 1.1460 -2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7350 -0.1911 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0473 -0.0360 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 0.5050 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9623 -1.1305 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 13 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
4.2 InChl
InChI=1S/C21H25NO5S/c1-15-9-11-18(12-10-15)28(24,25)26-14-17-13-16-7-5-6-8-19(16)22(17)20(23)27-21(2,3)4/h5-12,17H,13-14H2,1-4H3/t17-/m0/s1
4.3 InChlKey
HVQXQXAFZNTWRY-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2CC3=CC=CC=C3N2C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CC3=CC=CC=C3N2C(=O)OC(C)(C)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
