3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
1.5270 0.3535 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9489 1.2320 -0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 -1.3316 1.2116 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -0.9229 1.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 -2.4537 0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2683 -1.6225 -1.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1870 -2.4732 0.4142 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4203 -2.0060 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 -2.7940 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 -2.1170 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -1.8838 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 -0.1241 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -1.1745 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 -0.6309 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 -2.0257 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 -3.6063 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 0.3132 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 0.8525 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 1.6903 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 2.6353 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 2.2153 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 4.0889 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8023 -0.5414 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 4.4695 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 4.5700 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3226 -0.3728 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4936 -0.8925 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 0.6740 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7179 -0.3502 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5663 1.2162 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7542 0.7041 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9132 2.3083 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0069 -3.5011 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -3.0526 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 -1.4326 -3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -2.7630 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7137 -3.8304 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 -2.6547 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 -2.5070 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 -2.1851 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 -0.8444 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 -0.9477 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 -0.3131 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6653 -0.4586 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -0.3654 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 -3.1087 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -1.7321 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0627 -1.5444 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -3.3503 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 -4.5321 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -3.8545 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 0.5768 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8396 2.0082 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 -1.9651 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 2.9326 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5249 4.6614 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8283 4.1533 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 5.5548 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 4.0059 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 4.1091 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 5.6561 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 4.3266 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1333 -1.6896 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4765 -1.7136 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 1.1236 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6401 -0.7535 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 2.0334 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9498 2.6049 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 1.9932 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4011 3.1841 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
4 63 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 52 1 0 0 0 0
19 20 2 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(4-methoxyphenyl)urea
4.2 InChl
InChI=1S/C28H38N2O2/c1-19(2)20-7-13-24-21(17-20)8-14-25-27(3,15-6-16-28(24,25)4)18-29-26(31)30-22-9-11-23(32-5)12-10-22/h7,9-13,17,19,25H,6,8,14-16,18H2,1-5H3,(H2,29,30,31)/t25-,27+,28-/m1/s1
4.3 InChlKey
SZCUAQITTPFEBX-FPNNDXFKSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)CNC(=O)NC4=CC=C(C=C4)OC)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
