3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-4.1166 0.6720 -0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 1.3631 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2090 -1.3791 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -1.4864 0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 -0.5017 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 -0.5552 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 -0.5676 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 0.7100 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 0.6235 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 0.4224 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 1.8421 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 -0.9558 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 1.8996 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 -1.8214 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7156 -1.8371 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 -0.6622 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 -0.3816 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6236 1.2113 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 -1.5896 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8535 3.1192 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 0.5927 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -0.7875 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 1.8691 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7943 -1.7997 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 -2.4710 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 2.8497 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 -2.7630 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 -2.7631 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3676 0.2385 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 -0.7428 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4214 -1.5298 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 0.5238 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4088 -1.2368 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 -0.2585 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 2.2889 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 -2.6656 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 3.9860 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 3.0873 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 3.2855 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4226 2.4546 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8092 1.0487 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 2.5214 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1677 -2.5551 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7697 -2.2430 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 -0.9466 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 2 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 19 2 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8,9-dimethoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
4.2 InChl
InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3
4.3 InChlKey
IUZVYLWUISSZCS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 栾花 |
Paniculate Goldraintree Flower |
Koelreuteria paniculata |
| 印度九里香 |
Indian Common Jasminorange |
Murraya koenigii |
7. 相关靶点
8. 相关疾病
