3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.1082 2.6618 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0280 -4.0663 -0.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2809 -0.7825 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0413 -1.0230 -0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 0.9682 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 3.0289 -0.6737 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1903 -3.2886 1.7877 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 -0.7819 0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6136 -1.4802 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3480 -0.6718 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3034 0.6459 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9219 0.7021 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 1.9104 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 1.8051 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4102 -2.4312 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 3.0817 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 3.0294 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 1.9799 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7165 -2.6816 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 1.4362 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 0.8597 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 -0.3953 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5840 1.5556 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 -0.2588 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -0.9547 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 0.9964 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9793 -0.9884 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2446 -0.1441 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2860 -2.4697 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 -2.2434 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 -1.1042 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4968 -2.5315 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 -1.4520 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 -1.0074 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 -0.7529 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7730 -0.4657 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 1.7738 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 -2.7554 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6478 -3.0762 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 4.0577 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 3.9506 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 -2.1153 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6324 -2.4066 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8647 -4.1984 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 -0.9435 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 2.5364 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 1.5596 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3674 -0.6914 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8906 -0.4085 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8102 -0.2795 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0077 0.9189 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8825 -2.8379 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8301 -2.6677 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 -3.0537 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 44 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 18 1 0 0 0 0
5 20 2 0 0 0 0
6 18 2 0 0 0 0
7 30 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 30 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
4.2 InChl
InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
4.3 InChlKey
XRVDGNKRPOAQTN-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)C#N
4.5 lsomeric SMILES
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NCCO)C#N
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
